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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10245",
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"results": [
{
"id": "mp-1305328",
"created_at": "2022-09-04T14:45:20.566245Z",
"structure_string": "Li12 Mn2 Fe4 O12\n1.0\n0.020233 -1.674748 2.755367\n-1.361779 7.691691 2.999372\n-9.954647 -4.642469 -1.123688\nLi Mn Fe O\n12 2 4 12\ndirect\n0.791636 0.793179 0.192168 Li\n0.293215 0.293931 0.691860 Li\n0.805360 0.446915 0.824553 Li\n0.306032 0.947721 0.324089 Li\n0.653577 0.615875 0.325702 Li\n0.155794 0.116519 0.825599 Li\n0.970728 0.629554 0.690820 Li\n0.473774 0.130330 0.191153 Li\n0.139959 0.459251 0.191944 Li\n0.640650 0.958726 0.692515 Li\n0.473725 0.783911 0.826132 Li\n0.976071 0.284517 0.326777 Li\n0.807237 0.119077 0.506120 Mn\n0.305530 0.620823 0.005693 Mn\n0.973695 0.956918 0.010919 Fe\n0.471315 0.457408 0.510879 Fe\n0.642322 0.287481 0.009526 Fe\n0.142260 0.788907 0.509202 Fe\n0.855753 0.383790 0.628574 O\n0.354592 0.884280 0.128933 O\n0.239492 0.357721 0.883374 O\n0.739747 0.857807 0.382883 O\n0.705084 0.545009 0.130441 O\n0.205911 0.045040 0.630998 O\n0.902665 0.692841 0.885393 O\n0.404738 0.193279 0.386271 O\n0.041925 0.218830 0.132799 O\n0.539689 0.718702 0.632071 O\n0.089766 0.531834 0.391799 O\n0.593233 0.031471 0.891499 O\n",
"nsites": 30,
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"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.595258266352354,
"density_atomic": 0.10673638392323787,
"volume": 281.06629527167837,
"volume_molar": 5.642069310059233,
"formula_full": "Li12 Mn2 Fe4 O12",
"formula_reduced": "Li6Mn(FeO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -191.21935949,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.844000Z",
"spacegroup": 1
},
{
"id": "mp-745208",
"created_at": "2022-09-04T14:39:41.897518Z",
"structure_string": "Dy2 Fe2 H16 C12 N12 O8\n1.0\n3.718659 -6.414754 0.000000\n3.718659 6.414754 0.000000\n0.000000 0.000000 13.608309\nDy Fe H C N O\n2 2 16 12 12 8\ndirect\n0.822020 0.177980 0.250000 Dy\n0.177980 0.822020 0.750000 Dy\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.369592 0.985817 0.191342 H\n0.985817 0.369592 0.808658 H\n0.369592 0.985817 0.308658 H\n0.985817 0.369592 0.691342 H\n0.630408 0.014183 0.808658 H\n0.014183 0.630408 0.191342 H\n0.630408 0.014183 0.691342 H\n0.014183 0.630408 0.308658 H\n0.186953 0.813047 0.036849 H\n0.813047 0.186953 0.963151 H\n0.186953 0.813047 0.463151 H\n0.813047 0.186953 0.536849 H\n0.079812 0.920188 0.093120 H\n0.920188 0.079812 0.906880 H\n0.079812 0.920188 0.406880 H\n0.920188 0.079812 0.593120 H\n0.359179 0.264777 0.911303 C\n0.264777 0.359179 0.088697 C\n0.359179 0.264777 0.588697 C\n0.264777 0.359179 0.411303 C\n0.640821 0.735223 0.088697 C\n0.735223 0.640821 0.911303 C\n0.640821 0.735223 0.411303 C\n0.735223 0.640821 0.588697 C\n0.637090 0.362910 0.058270 C\n0.362910 0.637090 0.941730 C\n0.637090 0.362910 0.441730 C\n0.362910 0.637090 0.558270 C\n0.725424 0.879074 0.140880 N\n0.879074 0.725424 0.859120 N\n0.725424 0.879074 0.359120 N\n0.879074 0.725424 0.640880 N\n0.274576 0.120926 0.859120 N\n0.120926 0.274576 0.140880 N\n0.274576 0.120926 0.640880 N\n0.120926 0.274576 0.359120 N\n0.718960 0.281040 0.096421 N\n0.281040 0.718960 0.903579 N\n0.718960 0.281040 0.403579 N\n0.281040 0.718960 0.596421 N\n0.459323 0.044296 0.250000 O\n0.044296 0.459323 0.750000 O\n0.540677 0.955704 0.750000 O\n0.955704 0.540677 0.250000 O\n0.155495 0.844505 0.102764 O\n0.844505 0.155495 0.897236 O\n0.155495 0.844505 0.397236 O\n0.844505 0.155495 0.602764 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Dy",
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Dy-Fe-H-N-O",
"density": 2.2840745204678434,
"density_atomic": 0.08009452388867515,
"volume": 649.2328997707228,
"volume_molar": 7.51879213161974,
"formula_full": "Dy2 Fe2 H16 C12 N12 O8",
"formula_reduced": "DyFeH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -362.33029755,
"energy_per_atom": -6.9678903375,
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"energy_uncorrected": -347.99029755,
"band_gap": 2.6507,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.936000Z",
"spacegroup": 63
},
{
"id": "mp-1223630",
"created_at": "2022-09-04T14:47:09.735767Z",
"structure_string": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18\n1.0\n-5.389693 0.000000 0.000000\n-0.001191 -7.134547 0.000000\n1.170731 3.549400 10.246633\nK Ba Na Ti Fe Si O\n1 1 2 3 1 4 18\ndirect\n0.738204 0.719069 0.436334 K\n0.259689 0.279229 0.556774 Ba\n0.001155 0.002023 0.001407 Na\n0.500543 0.743992 0.000618 Na\n0.298407 0.865422 0.715921 Ti\n0.700658 0.149804 0.282966 Ti\n0.001765 0.503493 0.001376 Ti\n0.499594 0.277580 0.999581 Fe\n0.804208 0.580534 0.726715 Si\n0.790450 0.142216 0.723789 Si\n0.210689 0.422556 0.277626 Si\n0.195786 0.852555 0.275098 Si\n0.847763 0.646820 0.885808 O\n0.798626 0.221727 0.882899 O\n0.202697 0.343089 0.117617 O\n0.152895 0.760639 0.115061 O\n0.725741 0.501895 0.090664 O\n0.273196 0.408071 0.905288 O\n0.783907 0.331518 0.663599 O\n0.215786 0.668091 0.336563 O\n0.040842 0.644908 0.665952 O\n0.031474 0.021594 0.666109 O\n0.972773 0.351754 0.334707 O\n0.962696 0.984368 0.335478 O\n0.344635 0.977149 0.884289 O\n0.652578 0.095399 0.114279 O\n0.536502 0.647886 0.673499 O\n0.529165 0.016913 0.654508 O\n0.468055 0.359503 0.347433 O\n0.459521 0.980204 0.328041 O\n",
"nsites": 30,
"nelements": 7,
"elements": [
"K",
"Ba",
"Na",
"Ti",
"Fe",
"Si",
"O"
],
"chemical_system": "Ba-Fe-K-Na-O-Si-Ti",
"density": 3.4650177952660113,
"density_atomic": 0.0761394335836678,
"volume": 394.01396343504075,
"volume_molar": 7.909358497371028,
"formula_full": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18",
"formula_reduced": "KBaNa2Ti3Fe(Si2O9)2",
"formula_anonymous": "ABCD2E3F4G18",
"energy": -241.19238085,
"energy_per_atom": -8.039746028333333,
"energy_above_hull": null,
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"energy_uncorrected": -226.57038085,
"band_gap": 2.6507,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.294000Z",
"spacegroup": 1
},
{
"id": "mp-29929",
"created_at": "2022-09-04T14:41:58.453720Z",
"structure_string": "Na1 Li5 N2\n1.0\n3.703814 0.000000 0.000000\n0.000000 3.703814 0.000000\n0.000000 0.000000 5.231814\nNa Li N\n1 5 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.243366 Li\n0.000000 0.500000 0.243366 Li\n0.500000 0.000000 0.756634 Li\n0.000000 0.500000 0.756634 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Li",
"N"
],
"chemical_system": "Li-N-Na",
"density": 1.9829907237458866,
"density_atomic": 0.11146521381676956,
"volume": 71.771270390695,
"volume_molar": 5.402708660209818,
"formula_full": "Na1 Li5 N2",
"formula_reduced": "NaLi5N2",
"formula_anonymous": "AB2C5",
"energy": -28.76374674,
"energy_per_atom": -3.5954683425,
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"energy_uncorrected": -28.04174674,
"band_gap": 2.6507,
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"updated_at": "2021-11-28T01:35:32.277000Z",
"spacegroup": 123
},
{
"id": "mp-1192384",
"created_at": "2022-09-04T14:42:28.133331Z",
"structure_string": "Dy4 W4 Br4 O16\n1.0\n6.994129 0.000000 0.000000\n-0.488308 7.305033 0.000000\n-3.403572 -2.989049 10.116032\nDy W Br O\n4 4 4 16\ndirect\n0.655622 0.115590 0.730849 Dy\n0.344378 0.884410 0.269151 Dy\n0.383056 0.657450 0.767791 Dy\n0.616944 0.342550 0.232209 Dy\n0.729189 0.813577 0.132837 W\n0.270811 0.186423 0.867163 W\n0.768555 0.590454 0.626757 W\n0.231445 0.409546 0.373243 W\n0.262835 0.000610 0.518944 Br\n0.737165 0.999390 0.481056 Br\n0.191777 0.718721 0.981224 Br\n0.808223 0.281279 0.018776 Br\n0.659274 0.729959 0.955816 O\n0.340726 0.270041 0.044184 O\n0.002000 0.875294 0.206065 O\n0.998000 0.124706 0.793935 O\n0.630251 0.639583 0.200029 O\n0.369749 0.360417 0.799971 O\n0.398269 0.983055 0.816914 O\n0.601731 0.016945 0.183086 O\n0.039253 0.650014 0.670603 O\n0.960747 0.349986 0.329397 O\n0.718861 0.406391 0.700301 O\n0.281139 0.593609 0.299699 O\n0.664730 0.501293 0.447554 O\n0.335270 0.498707 0.552446 O\n0.655491 0.791939 0.703116 O\n0.344509 0.208061 0.296884 O\n",
"nsites": 28,
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"elements": [
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"W",
"Br",
"O"
],
"chemical_system": "Br-Dy-O-W",
"density": 6.300184022525317,
"density_atomic": 0.05417413884799526,
"volume": 516.8517782730967,
"volume_molar": 11.116264860060351,
"formula_full": "Dy4 W4 Br4 O16",
"formula_reduced": "DyWBrO4",
"formula_anonymous": "ABCD4",
"energy": -230.66633757,
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"updated_at": "2021-11-28T01:35:50.380000Z",
"spacegroup": 2
},
{
"id": "mp-757715",
"created_at": "2022-09-04T14:42:25.574069Z",
"structure_string": "Tb4 Bi12 O24\n1.0\n-5.547491 5.547491 5.547491\n5.547491 -5.547491 5.547491\n5.547491 5.547491 -5.547491\nTb Bi O\n4 12 24\ndirect\n0.003128 0.500000 0.000000 Tb\n0.500000 0.000000 0.003128 Tb\n0.496872 0.496872 0.496872 Tb\n0.000000 0.003128 0.500000 Tb\n0.966647 0.250000 0.216647 Bi\n0.719292 0.469292 0.250000 Bi\n0.780708 0.030708 0.750000 Bi\n0.750000 0.283353 0.533353 Bi\n0.750000 0.780708 0.030708 Bi\n0.533353 0.750000 0.283353 Bi\n0.469292 0.250000 0.719292 Bi\n0.250000 0.719292 0.469292 Bi\n0.250000 0.216647 0.966647 Bi\n0.283353 0.533353 0.750000 Bi\n0.216647 0.966647 0.250000 Bi\n0.030708 0.750000 0.780708 Bi\n0.010173 0.045502 0.276871 O\n0.766698 0.035329 0.489827 O\n0.733302 0.223129 0.268631 O\n0.987425 0.954176 0.717430 O\n0.512575 0.230005 0.966752 O\n0.763254 0.545824 0.533248 O\n0.736746 0.269995 0.782570 O\n0.454498 0.464671 0.231369 O\n0.464671 0.231369 0.454498 O\n0.782570 0.736746 0.269995 O\n0.717430 0.987425 0.954176 O\n0.230005 0.966752 0.512575 O\n0.489827 0.766698 0.035329 O\n0.268631 0.733302 0.223129 O\n0.231369 0.454498 0.464671 O\n0.545824 0.533248 0.763254 O\n0.966752 0.512575 0.230005 O\n0.533248 0.763254 0.545824 O\n0.276871 0.010173 0.045502 O\n0.223129 0.268631 0.733302 O\n0.045502 0.276871 0.010173 O\n0.035329 0.489827 0.766698 O\n0.269995 0.782570 0.736746 O\n0.954176 0.717430 0.987425 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Bi-O-Tb",
"density": 8.5774930595222,
"density_atomic": 0.05857471457465876,
"volume": 682.8885175192171,
"volume_molar": 10.281126939721126,
"formula_full": "Tb4 Bi12 O24",
"formula_reduced": "Tb(BiO2)3",
"formula_anonymous": "AB3C6",
"energy": -271.56742083,
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"updated_at": "2021-11-28T01:35:45.204000Z",
"spacegroup": 199
},
{
"id": "mp-1202845",
"created_at": "2022-09-04T14:44:19.427902Z",
"structure_string": "Li2 Cu4 Si24 H162 C54\n1.0\n13.426684 0.013022 -2.223217\n-7.050273 12.312972 -1.491326\n0.040534 0.028118 17.856649\nLi Cu Si H C\n2 4 24 162 54\ndirect\n0.887154 0.050961 0.238079 Li\n0.112846 0.949039 0.761921 Li\n0.690758 0.997155 0.264969 Cu\n0.309242 0.002845 0.735031 Cu\n0.804373 0.182565 0.244758 Cu\n0.195627 0.817435 0.755242 Cu\n0.630643 0.780271 0.370514 Si\n0.369357 0.219729 0.629486 Si\n0.598804 0.709369 0.150837 Si\n0.401196 0.290631 0.849163 Si\n0.875931 0.807313 0.295253 Si\n0.124069 0.192687 0.704747 Si\n0.124011 0.305470 0.332829 Si\n0.875989 0.694530 0.667171 Si\n0.049167 0.462806 0.197364 Si\n0.950833 0.537194 0.802636 Si\n0.007814 0.191047 0.112211 Si\n0.992186 0.808953 0.887789 Si\n0.424321 0.013915 0.287998 Si\n0.575679 0.986085 0.712002 Si\n0.564460 0.177241 0.148292 Si\n0.435540 0.822759 0.851708 Si\n0.696653 0.270923 0.377432 Si\n0.303347 0.729077 0.622568 Si\n0.718821 0.843097 0.266516 Si\n0.281179 0.156903 0.733484 Si\n0.986046 0.283510 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"created_at": "2022-09-04T14:40:54.009302Z",
"structure_string": "Ho8 W4 O24\n1.0\n5.538174 8.161849 0.000000\n-5.538174 8.161849 0.000000\n0.000000 1.597879 5.145050\nHo W O\n8 4 24\ndirect\n0.105102 0.894898 0.750000 Ho\n0.634206 0.365794 0.750000 Ho\n0.944097 0.715324 0.382612 Ho\n0.715324 0.944097 0.882612 Ho\n0.284676 0.055903 0.117388 Ho\n0.055903 0.284676 0.617388 Ho\n0.365794 0.634206 0.250000 Ho\n0.894898 0.105102 0.250000 Ho\n0.505525 0.800830 0.566398 W\n0.199170 0.494475 0.933602 W\n0.800830 0.505525 0.066398 W\n0.494475 0.199170 0.433602 W\n0.892316 0.925013 0.078287 O\n0.526607 0.939718 0.260114 O\n0.311375 0.840529 0.421240 O\n0.544540 0.610164 0.520056 O\n0.389836 0.455460 0.979944 O\n0.159471 0.688625 0.078760 O\n0.925013 0.892316 0.578287 O\n0.175717 0.620705 0.613486 O\n0.620705 0.175717 0.113486 O\n0.216209 0.315430 0.851110 O\n0.315430 0.216209 0.351110 O\n0.060282 0.473393 0.239886 O\n0.939718 0.526607 0.760114 O\n0.684570 0.783791 0.648890 O\n0.783791 0.684570 0.148890 O\n0.379295 0.824283 0.886514 O\n0.824283 0.379295 0.386514 O\n0.074987 0.107684 0.421713 O\n0.840529 0.311375 0.921240 O\n0.610164 0.544540 0.020056 O\n0.455460 0.389836 0.479944 O\n0.688625 0.159471 0.578760 O\n0.473393 0.060282 0.739886 O\n0.107684 0.074987 0.921713 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ho",
"W",
"O"
],
"chemical_system": "Ho-O-W",
"density": 8.706596700576494,
"density_atomic": 0.07739764621555069,
"volume": 465.1304239891329,
"volume_molar": 7.780780236169552,
"formula_full": "Ho8 W4 O24",
"formula_reduced": "Ho2WO6",
"formula_anonymous": "AB2C6",
"energy": -325.40588347,
"energy_per_atom": -9.03905231861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.16588347,
"band_gap": 2.6517,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.103000Z",
"spacegroup": 15
}
]
}