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{
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"results": [
{
"id": "mp-1097325",
"created_at": "2022-09-04T14:39:37.172152Z",
"structure_string": "Sc2 Al1 Pt1\n1.0\n-5.205466 5.595926 7.936585\n5.205466 -5.595926 7.936585\n5.205466 5.595926 -7.936585\nSc Al Pt\n2 1 1\ndirect\n0.000000 0.269326 0.269326 Sc\n0.000000 0.730674 0.730674 Sc\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Pt\n",
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],
"chemical_system": "Al-Pt-Sc",
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"density_atomic": 0.0043254844110021725,
"volume": 924.7519167623677,
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"formula_full": "Sc2 Al1 Pt1",
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{
"id": "mp-760954",
"created_at": "2022-09-04T14:39:37.245851Z",
"structure_string": "Li10 Ti4 V6 O20\n1.0\n5.188510 0.100034 -0.143542\n2.339566 -1.876979 -7.236593\n-1.799026 10.133024 0.224098\nLi Ti V O\n10 4 6 20\ndirect\n0.499818 0.496609 0.497773 Li\n0.499819 0.496629 0.997771 Li\n0.218374 0.591088 0.246254 Li\n0.218373 0.591085 0.746253 Li\n0.779127 0.403159 0.249528 Li\n0.779128 0.403162 0.749528 Li\n0.397083 0.217490 0.259478 Li\n0.397073 0.217496 0.759479 Li\n0.600666 0.777064 0.236796 Li\n0.600686 0.777058 0.736796 Li\n0.105910 0.304116 0.007584 Ti\n0.105902 0.304099 0.507581 Ti\n0.892544 0.689428 0.488486 Ti\n0.892556 0.689450 0.988491 Ti\n0.998913 0.997023 0.747984 V\n0.695539 0.093459 0.995608 V\n0.302350 0.900330 0.500202 V\n0.998904 0.997026 0.247985 V\n0.695513 0.093429 0.495614 V\n0.302376 0.900359 0.000196 V\n0.041606 0.151491 0.122880 O\n0.041582 0.151471 0.622870 O\n0.956192 0.842335 0.373040 O\n0.956219 0.842356 0.873048 O\n0.137136 0.456653 0.388999 O\n0.137146 0.456684 0.889001 O\n0.861426 0.537063 0.107087 O\n0.861416 0.537033 0.607086 O\n0.329850 0.065338 0.375733 O\n0.329862 0.065377 0.875731 O\n0.668014 0.928454 0.120065 O\n0.668013 0.928412 0.620069 O\n0.220510 0.754221 0.121554 O\n0.220510 0.754191 0.621554 O\n0.777347 0.239876 0.374488 O\n0.777365 0.239900 0.874482 O\n0.426325 0.337949 0.115783 O\n0.426309 0.337927 0.615780 O\n0.571958 0.655884 0.380314 O\n0.571971 0.655904 0.880317 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.908744604507033,
"density_atomic": 0.10620919087152032,
"volume": 376.61524084471563,
"volume_molar": 5.670074981820448,
"formula_full": "Li10 Ti4 V6 O20",
"formula_reduced": "Li5Ti2V3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -312.26581022,
"energy_per_atom": -7.806645255499999,
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"total_magnetization": 5.5e-06,
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"updated_at": "2021-11-28T01:34:25.916000Z",
"spacegroup": 2
},
{
"id": "mp-1042648",
"created_at": "2022-09-04T14:39:37.258300Z",
"structure_string": "Mg2 Mn8 O12\n1.0\n3.041295 -0.002628 0.000010\n-1.525074 5.131444 -0.000351\n0.000051 -0.001038 15.420757\nMg Mn O\n2 8 12\ndirect\n0.659726 0.319983 0.749998 Mg\n0.340275 0.680019 0.250002 Mg\n0.863773 0.727642 0.454697 Mn\n0.136211 0.272355 0.545301 Mn\n0.404285 0.808657 0.642010 Mn\n0.595732 0.191347 0.357987 Mn\n0.863776 0.727613 0.045351 Mn\n0.136219 0.272388 0.954650 Mn\n0.595713 0.191381 0.141947 Mn\n0.404293 0.808620 0.858057 Mn\n0.499970 0.999999 0.499999 O\n0.499986 0.000000 0.000001 O\n0.293379 0.586666 0.750047 O\n0.706619 0.413334 0.249954 O\n0.055068 0.110518 0.841217 O\n0.944935 0.889482 0.158784 O\n0.944926 0.889470 0.341221 O\n0.055076 0.110528 0.658777 O\n0.779751 0.559613 0.927989 O\n0.220259 0.440388 0.072012 O\n0.220277 0.440408 0.427976 O\n0.779741 0.559587 0.572023 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.69390351442817,
"density_atomic": 0.09143877401986207,
"volume": 240.598151449638,
"volume_molar": 6.585981521025083,
"formula_full": "Mg2 Mn8 O12",
"formula_reduced": "MgMn4O6",
"formula_anonymous": "AB4C6",
"energy": -182.65417951,
"energy_per_atom": -8.302462705,
"energy_above_hull": null,
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"energy_uncorrected": -161.06617951,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.556000Z",
"spacegroup": 63
},
{
"id": "mp-1022731",
"created_at": "2022-09-04T14:39:37.311810Z",
"structure_string": "Ba1 Nb2 Fe2 O9\n1.0\n0.000000 2.811570 13.209783\n2.810972 0.000000 13.209783\n2.810972 2.811570 0.000000\nBa Nb Fe O\n1 2 2 9\ndirect\n0.722521 0.277479 0.722521 Ba\n0.298602 0.869326 0.130674 Nb\n0.130674 0.701398 0.298602 Nb\n0.461768 0.988663 0.011337 Fe\n0.011337 0.538232 0.461768 Fe\n0.227681 0.772319 0.227681 O\n0.387845 0.925458 0.074542 O\n0.074542 0.612155 0.387845 O\n0.986564 0.513436 0.986564 O\n0.486564 0.013436 0.486564 O\n0.155912 0.690954 0.806039 O\n0.309046 0.844088 0.652905 O\n0.806039 0.347095 0.155912 O\n0.652905 0.193961 0.309046 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nb-O",
"density": 4.60325250671299,
"density_atomic": 0.06704971501607114,
"volume": 208.80029089824382,
"volume_molar": 8.981605303701222,
"formula_full": "Ba1 Nb2 Fe2 O9",
"formula_reduced": "BaNb2Fe2O9",
"formula_anonymous": "AB2C2D9",
"energy": -119.66494719,
"energy_per_atom": -8.547496227857144,
"energy_above_hull": null,
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"energy_uncorrected": -108.96994719,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.279000Z",
"spacegroup": 42
},
{
"id": "mp-1101098",
"created_at": "2022-09-04T14:39:37.722468Z",
"structure_string": "Ti8 Cr2 Te16\n1.0\n6.843336 0.000000 3.421668\n-3.419784 6.645745 -1.714602\n-2.394399 -0.068469 13.342968\nTi Cr Te\n8 2 16\ndirect\n0.004994 0.494096 0.000071 Ti\n0.015373 0.014976 0.999671 Ti\n0.484627 0.485024 0.000329 Ti\n0.260969 0.505904 0.499929 Ti\n0.495006 0.005904 0.999929 Ti\n0.239031 0.994096 0.500071 Ti\n0.749932 0.514976 0.499671 Ti\n0.750068 0.985024 0.500329 Ti\n0.121010 0.500000 0.750000 Cr\n0.378990 0.000000 0.250000 Cr\n0.096826 0.831476 0.130063 Te\n0.099422 0.333525 0.134961 Te\n0.146225 0.660734 0.369002 Te\n0.606899 0.832939 0.124211 Te\n0.353775 0.839266 0.630998 Te\n0.145413 0.168524 0.369937 Te\n0.604494 0.339266 0.130998 Te\n0.650857 0.666475 0.365039 Te\n0.354587 0.331476 0.630063 Te\n0.403174 0.668524 0.869937 Te\n0.648170 0.167061 0.375789 Te\n0.400578 0.166475 0.865039 Te\n0.849143 0.833525 0.634961 Te\n0.851830 0.332939 0.624211 Te\n0.893101 0.667061 0.875789 Te\n0.895506 0.160734 0.869002 Te\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"Te"
],
"chemical_system": "Cr-Te-Ti",
"density": 6.349468921300807,
"density_atomic": 0.03931822021292285,
"volume": 661.2710305603939,
"volume_molar": 15.316412409788285,
"formula_full": "Ti8 Cr2 Te16",
"formula_reduced": "Ti4CrTe8",
"formula_anonymous": "AB4C8",
"energy": -155.69560545000002,
"energy_per_atom": -5.988292517307693,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:25.567000Z",
"spacegroup": 15
},
{
"id": "mp-1028096",
"created_at": "2022-09-04T14:39:38.042714Z",
"structure_string": "Mg14 Mn1 Si1\n1.0\n6.207337 0.000000 -0.000000\n-3.103668 5.375711 0.000000\n0.000000 0.000000 10.209898\nMg Mn Si\n14 1 1\ndirect\n0.167583 0.833791 0.125000 Mg\n0.165127 0.832563 0.625000 Mg\n0.666209 0.332417 0.125000 Mg\n0.667437 0.334873 0.625000 Mg\n0.666209 0.833791 0.125000 Mg\n0.667437 0.832563 0.625000 Mg\n0.329617 0.170383 0.374102 Mg\n0.329617 0.170383 0.875898 Mg\n0.329617 0.659234 0.374102 Mg\n0.329617 0.659234 0.875898 Mg\n0.840766 0.170383 0.374102 Mg\n0.840766 0.170383 0.875898 Mg\n0.833333 0.666667 0.373278 Mg\n0.833333 0.666667 0.876722 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"Si"
],
"chemical_system": "Mg-Mn-Si",
"density": 2.0631371670417913,
"density_atomic": 0.04696316332971982,
"volume": 340.6925527496287,
"volume_molar": 12.823115678387433,
"formula_full": "Mg14 Mn1 Si1",
"formula_reduced": "Mg14MnSi",
"formula_anonymous": "ABC14",
"energy": -35.80771472,
"energy_per_atom": -2.23798217,
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"updated_at": "2021-11-28T01:34:25.299000Z",
"spacegroup": 187
},
{
"id": "mp-1175333",
"created_at": "2022-09-04T14:39:38.045243Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.451453 6.587112 0.000000\n-1.451453 6.587112 0.000000\n0.000000 2.587058 11.541032\nLi Mn Co O\n7 4 1 12\ndirect\n0.664553 0.664553 0.079075 Li\n0.999189 0.999189 0.252095 Li\n0.337150 0.337150 0.425473 Li\n0.335848 0.335848 0.909525 Li\n0.000525 0.000525 0.747150 Li\n0.667007 0.667007 0.592655 Li\n0.333570 0.333570 0.663528 Li\n0.005385 0.005385 0.995009 Mn\n0.988665 0.988665 0.506015 Mn\n0.334620 0.334620 0.166986 Mn\n0.662479 0.662479 0.337448 Mn\n0.687759 0.687759 0.819379 Co\n0.505468 0.505468 0.107805 O\n0.836212 0.836212 0.277915 O\n0.154822 0.154822 0.451469 O\n0.152040 0.152040 0.954562 O\n0.826222 0.826222 0.798585 O\n0.499437 0.499437 0.610552 O\n0.843931 0.843931 0.050813 O\n0.163122 0.163122 0.222198 O\n0.495135 0.495135 0.389915 O\n0.495934 0.495934 0.890370 O\n0.163683 0.163683 0.714209 O\n0.847231 0.847231 0.537269 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9071998778001786,
"density_atomic": 0.10875233132912719,
"volume": 220.68492423731672,
"volume_molar": 5.537481989029404,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -162.64099261,
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"energy_above_hull": null,
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"energy_uncorrected": -146.08699261,
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"updated_at": "2021-11-28T01:34:36.504000Z",
"spacegroup": 8
},
{
"id": "mp-5671",
"created_at": "2022-09-04T14:39:38.049181Z",
"structure_string": "Sr1 Co2 P2\n1.0\n-1.894638 1.894638 5.802159\n1.894638 -1.894638 5.802159\n1.894638 1.894638 -5.802159\nSr Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.651052 0.651052 0.000000 P\n0.348948 0.348948 0.000000 P\n",
"nsites": 5,
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"elements": [
"Sr",
"Co",
"P"
],
"chemical_system": "Co-P-Sr",
"density": 5.330445086509914,
"density_atomic": 0.06001611791746501,
"volume": 83.31095334883321,
"volume_molar": 10.034205758329339,
"formula_full": "Sr1 Co2 P2",
"formula_reduced": "Sr(CoP)2",
"formula_anonymous": "AB2C2",
"energy": -30.90395059,
"energy_per_atom": -6.180790118,
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"updated_at": "2021-11-28T01:34:36.618000Z",
"spacegroup": 139
},
{
"id": "mp-1037599",
"created_at": "2022-09-04T14:39:37.793464Z",
"structure_string": "K1 Mg30 Fe1 O32\n1.0\n8.579136 0.000000 0.000000\n0.000000 8.579136 0.000000\n0.000000 0.000000 8.585199\nK Mg Fe O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251704 0.251704 0.000000 Mg\n0.251704 0.748296 0.000000 Mg\n0.748296 0.251704 0.000000 Mg\n0.748296 0.748296 0.000000 Mg\n0.251280 0.251280 0.500000 Mg\n0.251280 0.748720 0.500000 Mg\n0.748720 0.251280 0.500000 Mg\n0.748720 0.748720 0.500000 Mg\n0.000000 0.252826 0.251577 Mg\n0.000000 0.747174 0.251577 Mg\n0.500000 0.250033 0.251247 Mg\n0.500000 0.749967 0.251247 Mg\n0.000000 0.252826 0.748423 Mg\n0.000000 0.747174 0.748423 Mg\n0.500000 0.250033 0.748753 Mg\n0.500000 0.749967 0.748753 Mg\n0.252826 0.000000 0.251577 Mg\n0.250033 0.500000 0.251247 Mg\n0.747174 0.000000 0.251577 Mg\n0.749967 0.500000 0.251247 Mg\n0.252826 0.000000 0.748423 Mg\n0.250033 0.500000 0.748753 Mg\n0.747174 0.000000 0.748423 Mg\n0.749967 0.500000 0.748753 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.244764 O\n0.000000 0.500000 0.252450 O\n0.500000 0.000000 0.252450 O\n0.500000 0.500000 0.273079 O\n0.000000 0.000000 0.755236 O\n0.000000 0.500000 0.747550 O\n0.500000 0.000000 0.747550 O\n0.500000 0.500000 0.726921 O\n0.249288 0.249288 0.249100 O\n0.249288 0.750712 0.249100 O\n0.750712 0.249288 0.249100 O\n0.750712 0.750712 0.249100 O\n0.249288 0.249288 0.750900 O\n0.249288 0.750712 0.750900 O\n0.750712 0.249288 0.750900 O\n0.750712 0.750712 0.750900 O\n0.000000 0.240234 0.000000 O\n0.000000 0.759766 0.000000 O\n0.500000 0.225938 0.000000 O\n0.500000 0.774062 0.000000 O\n0.000000 0.247444 0.500000 O\n0.000000 0.752556 0.500000 O\n0.500000 0.245623 0.500000 O\n0.500000 0.754377 0.500000 O\n0.240234 0.000000 0.000000 O\n0.225938 0.500000 0.000000 O\n0.759766 0.000000 0.000000 O\n0.774062 0.500000 0.000000 O\n0.247444 0.000000 0.500000 O\n0.245623 0.500000 0.500000 O\n0.752556 0.000000 0.500000 O\n0.754377 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-K-Mg-O",
"density": 3.511091693450793,
"density_atomic": 0.1012843866981783,
"volume": 631.884163851595,
"volume_molar": 5.945774029264388,
"formula_full": "K1 Mg30 Fe1 O32",
"formula_reduced": "KMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -402.82576533,
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"updated_at": "2021-11-28T01:34:38.199000Z",
"spacegroup": 123
},
{
"id": "mp-1201533",
"created_at": "2022-09-04T14:39:37.860847Z",
"structure_string": "K36 Fe4 S28\n1.0\n7.957465 0.000000 0.000000\n0.000000 10.801285 0.000000\n0.000000 5.365551 23.356116\nK Fe S\n36 4 28\ndirect\n0.095025 0.989981 0.273524 K\n0.595025 0.010019 0.226476 K\n0.904975 0.010019 0.726476 K\n0.404975 0.989981 0.773524 K\n0.034705 0.835797 0.063353 K\n0.534705 0.164203 0.436647 K\n0.965295 0.164203 0.936647 K\n0.465295 0.835797 0.563353 K\n0.258871 0.545108 0.165053 K\n0.758871 0.454892 0.334947 K\n0.741129 0.454892 0.834947 K\n0.241129 0.545108 0.665053 K\n0.549601 0.772961 0.086970 K\n0.049601 0.227039 0.413030 K\n0.450399 0.227039 0.913030 K\n0.950399 0.772961 0.586970 K\n0.056175 0.577139 0.420420 K\n0.556175 0.422861 0.079580 K\n0.943825 0.422861 0.579580 K\n0.443825 0.577139 0.920420 K\n0.140309 0.885283 0.447376 K\n0.640309 0.114717 0.052624 K\n0.859691 0.114717 0.552624 K\n0.359691 0.885283 0.947376 K\n0.439742 0.262231 0.281153 K\n0.939742 0.737769 0.218847 K\n0.560258 0.737769 0.718847 K\n0.060258 0.262231 0.781153 K\n0.435886 0.707001 0.293897 K\n0.935886 0.292999 0.206103 K\n0.564114 0.292999 0.706103 K\n0.064114 0.707001 0.793897 K\n0.078921 0.352806 0.046067 K\n0.578921 0.647194 0.453933 K\n0.921079 0.647194 0.953933 K\n0.421079 0.352806 0.546067 K\n0.700663 0.945969 0.372064 Fe\n0.200663 0.054031 0.127936 Fe\n0.299337 0.054031 0.627936 Fe\n0.799337 0.945969 0.872064 Fe\n0.309030 0.218307 0.164184 S\n0.809030 0.781693 0.335816 S\n0.690970 0.781693 0.835816 S\n0.190970 0.218307 0.664184 S\n0.302754 0.858707 0.175820 S\n0.802754 0.141293 0.324180 S\n0.697246 0.141293 0.824180 S\n0.197246 0.858707 0.675820 S\n0.414384 0.955941 0.354354 S\n0.914384 0.044059 0.145646 S\n0.585616 0.044059 0.645646 S\n0.085616 0.955941 0.854354 S\n0.757521 0.914641 0.468813 S\n0.257521 0.085359 0.031187 S\n0.242479 0.085359 0.531187 S\n0.742479 0.914641 0.968813 S\n0.162009 0.469693 0.302754 S\n0.662009 0.530307 0.197246 S\n0.837991 0.530307 0.697246 S\n0.337991 0.469693 0.802754 S\n0.353320 0.434687 0.367881 S\n0.853320 0.565313 0.132119 S\n0.646680 0.565313 0.632119 S\n0.146680 0.434687 0.867881 S\n0.268232 0.623970 0.030275 S\n0.768232 0.376030 0.469725 S\n0.731768 0.376030 0.969725 S\n0.231768 0.623970 0.530275 S\n",
"nsites": 68,
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"elements": [
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],
"chemical_system": "Fe-K-S",
"density": 2.091713905985021,
"density_atomic": 0.033873348214430596,
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"formula_full": "K36 Fe4 S28",
"formula_reduced": "K9FeS7",
"formula_anonymous": "AB7C9",
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -249.14731011,
"band_gap": 0.0841,
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"total_magnetization": 0.8235361,
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"updated_at": "2021-11-28T01:34:39.778000Z",
"spacegroup": 14
},
{
"id": "mp-647029",
"created_at": "2022-09-04T14:39:37.884843Z",
"structure_string": "Gd3 P4 Pd7\n1.0\n2.016319 7.752677 0.000000\n-2.016319 7.752677 0.000000\n0.000000 5.553540 7.684072\nGd P Pd\n3 4 7\ndirect\n0.680513 0.680513 0.822564 Gd\n0.319487 0.319487 0.177436 Gd\n0.000000 0.000000 0.500000 Gd\n0.340741 0.340741 0.754015 P\n0.659259 0.659259 0.245985 P\n0.105605 0.105605 0.679597 P\n0.894395 0.894395 0.320403 P\n0.694718 0.694718 0.470704 Pd\n0.509239 0.509239 0.216550 Pd\n0.167971 0.167971 0.078262 Pd\n0.305282 0.305282 0.529296 Pd\n0.832029 0.832029 0.921738 Pd\n0.000000 0.000000 0.000000 Pd\n0.490761 0.490761 0.783450 Pd\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Pd"
],
"chemical_system": "Gd-P-Pd",
"density": 9.266401521000653,
"density_atomic": 0.05827679800021159,
"volume": 240.23282816515018,
"volume_molar": 10.333685045595907,
"formula_full": "Gd3 P4 Pd7",
"formula_reduced": "Gd3P4Pd7",
"formula_anonymous": "A3B4C7",
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"updated_at": "2021-11-28T01:34:41.415000Z",
"spacegroup": 12
},
{
"id": "mp-1227276",
"created_at": "2022-09-04T14:39:43.813350Z",
"structure_string": "Be4 Al1 Cr1\n1.0\n0.000000 3.085597 3.085597\n3.085597 0.000000 3.085597\n3.085597 3.085597 0.000000\nBe Al Cr\n4 1 1\ndirect\n0.626603 0.626603 0.120190 Be\n0.626603 0.120190 0.626603 Be\n0.120190 0.626603 0.626603 Be\n0.626603 0.626603 0.626603 Be\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Cr\n",
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"elements": [
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"Al",
"Cr"
],
"chemical_system": "Al-Be-Cr",
"density": 3.250864685120042,
"density_atomic": 0.10211831588326337,
"volume": 58.75537554750614,
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"formula_full": "Be4 Al1 Cr1",
"formula_reduced": "Be4AlCr",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:33.719000Z",
"spacegroup": 216
}
]
}