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{
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"results": [
{
"id": "mp-1176604",
"created_at": "2022-09-04T14:47:21.084077Z",
"structure_string": "Li12 Ti12 Si12 O48\n1.0\n5.654104 0.000000 0.000000\n0.000000 8.423142 0.000000\n0.000000 0.000000 18.001242\nLi Ti Si O\n12 12 12 48\ndirect\n0.479872 0.163748 0.916682 Li\n0.020128 0.663748 0.916682 Li\n0.500000 0.840208 0.750000 Li\n0.000000 0.340208 0.750000 Li\n0.520128 0.163748 0.583318 Li\n0.979872 0.663748 0.583318 Li\n0.479872 0.836252 0.416682 Li\n0.020128 0.336252 0.416682 Li\n0.500000 0.159792 0.250000 Li\n0.000000 0.659792 0.250000 Li\n0.520128 0.836252 0.083318 Li\n0.979872 0.336252 0.083318 Li\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.997732 0.001564 0.829298 Ti\n0.502268 0.501564 0.829298 Ti\n0.002268 0.001564 0.670702 Ti\n0.497732 0.501564 0.670702 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.997732 0.998436 0.329298 Ti\n0.502268 0.498436 0.329298 Ti\n0.002268 0.998436 0.170702 Ti\n0.497732 0.498436 0.170702 Ti\n0.499490 0.847870 0.915897 Si\n0.000510 0.347870 0.915897 Si\n0.500000 0.155003 0.750000 Si\n0.000000 0.655003 0.750000 Si\n0.500510 0.847870 0.584103 Si\n0.999490 0.347870 0.584103 Si\n0.499490 0.152130 0.415897 Si\n0.000510 0.652130 0.415897 Si\n0.500000 0.844997 0.250000 Si\n0.000000 0.344997 0.250000 Si\n0.500510 0.152130 0.084103 Si\n0.999490 0.652130 0.084103 Si\n0.995944 0.767207 0.011246 O\n0.495944 0.732793 0.988754 O\n0.004056 0.232793 0.988754 O\n0.766560 0.472374 0.916167 O\n0.233917 0.470079 0.915980 O\n0.266083 0.970079 0.915980 O\n0.733440 0.972374 0.916167 O\n0.497467 0.734624 0.842591 O\n0.002533 0.234624 0.842591 O\n0.499421 0.267134 0.822875 O\n0.000579 0.767134 0.822875 O\n0.228383 0.529481 0.750387 O\n0.771617 0.529481 0.749613 O\n0.728383 0.029481 0.749613 O\n0.271617 0.029481 0.750387 O\n0.500579 0.267134 0.677125 O\n0.999421 0.767134 0.677125 O\n0.502533 0.734624 0.657409 O\n0.997467 0.234624 0.657409 O\n0.233440 0.472374 0.583833 O\n0.766083 0.470079 0.584020 O\n0.733917 0.970079 0.584020 O\n0.266560 0.972374 0.583833 O\n0.504056 0.732793 0.511246 O\n0.995944 0.232793 0.511246 O\n0.495944 0.267207 0.488754 O\n0.004056 0.767207 0.488754 O\n0.766560 0.527626 0.416167 O\n0.233917 0.529921 0.415980 O\n0.266083 0.029921 0.415980 O\n0.733440 0.027626 0.416167 O\n0.497467 0.265376 0.342591 O\n0.002533 0.765376 0.342591 O\n0.499421 0.732866 0.322875 O\n0.000579 0.232866 0.322875 O\n0.771617 0.470519 0.249613 O\n0.228383 0.470519 0.250387 O\n0.271617 0.970519 0.250387 O\n0.728383 0.970519 0.249613 O\n0.500579 0.732866 0.177125 O\n0.999421 0.232866 0.177125 O\n0.502533 0.265376 0.157409 O\n0.997467 0.765376 0.157409 O\n0.233440 0.527626 0.083833 O\n0.766083 0.529921 0.084020 O\n0.733917 0.029921 0.084020 O\n0.266560 0.027626 0.083833 O\n0.504056 0.267207 0.011246 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Ti",
"density": 3.4141723547733798,
"density_atomic": 0.09798033069747511,
"volume": 857.3149263943506,
"volume_molar": 6.146275193328355,
"formula_full": "Li12 Ti12 Si12 O48",
"formula_reduced": "LiTiSiO4",
"formula_anonymous": "ABCD4",
"energy": -677.05428219,
"energy_per_atom": -8.060170026071429,
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"energy_uncorrected": -644.07828219,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.7447286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.706000Z",
"spacegroup": 60
},
{
"id": "mp-1076186",
"created_at": "2022-09-04T14:47:24.253006Z",
"structure_string": "Ba12 Sr20 Ti28 Mn4 O80\n1.0\n0.003386 -0.004630 11.418504\n11.459440 -0.009003 0.003643\n-5.743576 16.009182 -5.717528\nBa Sr Ti Mn O\n12 20 28 4 80\ndirect\n0.309496 0.060915 0.122084 Ba\n0.310327 0.563540 0.122650 Ba\n0.808057 0.061914 0.123660 Ba\n0.805514 0.561324 0.120147 Ba\n0.188697 0.937413 0.379328 Ba\n0.192128 0.936242 0.884797 Ba\n0.687291 0.433947 0.880092 Ba\n0.058928 0.310927 0.123375 Ba\n0.058824 0.810356 0.121255 Ba\n0.559107 0.309285 0.122816 Ba\n0.558707 0.809036 0.120972 Ba\n0.938951 0.699389 0.883531 Ba\n0.303438 0.060131 0.604525 Sr\n0.306171 0.561349 0.608815 Sr\n0.802603 0.056168 0.605461 Sr\n0.800377 0.567735 0.605465 Sr\n0.194615 0.443167 0.386952 Sr\n0.192887 0.438361 0.888261 Sr\n0.691325 0.437551 0.384500 Sr\n0.690999 0.942194 0.383506 Sr\n0.695356 0.945119 0.894618 Sr\n0.053445 0.298686 0.608107 Sr\n0.056460 0.791555 0.604615 Sr\n0.551654 0.293847 0.607759 Sr\n0.550626 0.795135 0.602234 Sr\n0.440162 0.193117 0.383951 Sr\n0.443751 0.198826 0.892338 Sr\n0.439676 0.694811 0.382987 Sr\n0.445274 0.699841 0.889301 Sr\n0.944767 0.196120 0.386232 Sr\n0.946686 0.200327 0.892442 Sr\n0.942070 0.692335 0.385091 Sr\n0.998800 0.004068 0.002920 Ti\n0.998252 0.997880 0.497539 Ti\n0.002771 0.502048 0.006943 Ti\n0.002871 0.499459 0.502132 Ti\n0.499052 0.998700 0.998263 Ti\n0.501116 0.996883 0.496521 Ti\n0.494168 0.495671 0.993251 Ti\n0.501801 0.499341 0.501408 Ti\n0.251708 0.253504 0.005659 Ti\n0.252551 0.253484 0.502890 Ti\n0.248556 0.746496 0.997011 Ti\n0.251773 0.749942 0.500385 Ti\n0.749752 0.248801 0.001105 Ti\n0.749661 0.248569 0.496304 Ti\n0.746180 0.749512 0.996487 Ti\n0.749678 0.751452 0.496304 Ti\n0.123707 0.116268 0.254526 Ti\n0.106951 0.088605 0.744454 Ti\n0.125327 0.609653 0.254966 Ti\n0.619415 0.113265 0.253966 Ti\n0.601697 0.089275 0.747857 Ti\n0.621588 0.613086 0.254377 Ti\n0.377876 0.389517 0.256151 Ti\n0.370483 0.890510 0.252406 Ti\n0.870962 0.394047 0.255252 Ti\n0.857089 0.405722 0.740480 Ti\n0.872062 0.892451 0.253966 Ti\n0.846956 0.909768 0.747961 Ti\n0.118741 0.587059 0.746680 Mn\n0.601985 0.606722 0.746153 Mn\n0.354414 0.402130 0.747292 Mn\n0.369434 0.902495 0.746645 Mn\n0.121117 0.125064 0.494314 O\n0.120237 0.125596 0.994856 O\n0.122272 0.621667 0.491864 O\n0.121574 0.619589 0.994571 O\n0.624842 0.123021 0.495211 O\n0.621396 0.121998 0.996538 O\n0.621752 0.620752 0.488970 O\n0.619753 0.623639 0.995067 O\n0.122785 0.373537 0.999233 O\n0.130346 0.377906 0.506514 O\n0.123739 0.874800 0.001263 O\n0.129946 0.878253 0.510030 O\n0.623330 0.372543 0.001052 O\n0.632705 0.379198 0.511080 O\n0.625547 0.876210 0.003123 O\n0.628701 0.877707 0.504378 O\n0.375855 0.121587 0.493293 O\n0.371192 0.122882 0.993933 O\n0.371261 0.618146 0.488755 O\n0.372221 0.620085 0.995175 O\n0.871412 0.120089 0.492383 O\n0.871488 0.124355 0.997526 O\n0.873648 0.622701 0.494275 O\n0.871981 0.620898 0.994843 O\n0.373991 0.375284 0.001168 O\n0.381472 0.379981 0.507468 O\n0.376908 0.875409 0.001938 O\n0.378803 0.875748 0.504376 O\n0.874770 0.372937 0.998229 O\n0.880111 0.380671 0.509275 O\n0.872498 0.879410 0.003390 O\n0.881386 0.880198 0.509936 O\n0.063189 0.074343 0.132047 O\n0.072194 0.096802 0.638082 O\n0.062125 0.566169 0.129857 O\n0.076648 0.585460 0.626643 O\n0.564381 0.071684 0.132440 O\n0.572994 0.076144 0.633663 O\n0.566416 0.574728 0.135004 O\n0.568447 0.589503 0.623734 O\n0.437624 0.413590 0.373389 O\n0.437543 0.420318 0.873411 O\n0.441173 0.920289 0.372584 O\n0.442451 0.922590 0.869490 O\n0.937705 0.416767 0.373395 O\n0.933375 0.393891 0.845215 O\n0.932614 0.914824 0.373165 O\n0.922374 0.933038 0.863932 O\n0.312906 0.310629 0.130732 O\n0.324084 0.291631 0.624339 O\n0.315632 0.809922 0.130788 O\n0.326520 0.791918 0.626316 O\n0.814165 0.311159 0.132753 O\n0.832478 0.283710 0.639083 O\n0.815194 0.809213 0.133333 O\n0.813367 0.805743 0.634348 O\n0.188221 0.208314 0.372954 O\n0.184612 0.196502 0.852698 O\n0.182957 0.697941 0.373411 O\n0.193153 0.692763 0.870997 O\n0.688583 0.204997 0.374963 O\n0.684473 0.178730 0.864908 O\n0.690475 0.710657 0.372487 O\n0.685934 0.702886 0.872409 O\n0.493655 0.016759 0.260324 O\n0.439391 0.075543 0.746922 O\n0.492828 0.513905 0.261138 O\n0.428510 0.567647 0.748095 O\n0.993904 0.013658 0.259756 O\n0.948440 0.046653 0.746856 O\n0.985690 0.518473 0.257888 O\n0.933480 0.542050 0.736318 O\n0.240050 0.490898 0.259018 O\n0.176646 0.419407 0.747201 O\n0.248101 0.003666 0.255739 O\n0.187610 0.949630 0.737898 O\n0.740584 0.494466 0.261933 O\n0.701374 0.448644 0.737545 O\n0.742957 0.997271 0.260245 O\n0.679984 0.935567 0.746402 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.948783324701604,
"density_atomic": 0.06877111635709675,
"volume": 2093.902318704182,
"volume_molar": 8.756787847865947,
"formula_full": "Ba12 Sr20 Ti28 Mn4 O80",
"formula_reduced": "Ba3Sr5Ti7MnO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1170.34379454,
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"updated_at": "2021-11-28T01:38:05.059000Z",
"spacegroup": 1
},
{
"id": "mp-1235305",
"created_at": "2022-09-04T14:47:21.080520Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n-0.091341 -5.939375 0.061514\n-5.515182 -0.095138 0.061520\n0.086322 0.085416 -7.934650\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.563406 0.512056 0.753510 Sr\n0.945314 0.041516 0.251399 Sr\n0.728989 0.643834 0.136538 Li\n0.066441 0.984307 0.744330 Pr\n0.398955 0.464904 0.279747 Pr\n0.044728 0.512551 0.983311 Fe\n0.508838 0.993089 0.504904 Fe\n0.990026 0.502289 0.502886 Ru\n0.504996 0.011493 0.000990 Ru\n0.989331 0.413404 0.750400 O\n0.471835 0.072416 0.753779 O\n0.007126 0.577288 0.244390 O\n0.531948 0.889349 0.248799 O\n0.209934 0.204493 0.466209 O\n0.679913 0.314807 0.055757 O\n0.812523 0.812042 0.952774 O\n0.280190 0.708381 0.539777 O\n0.793892 0.799115 0.548008 O\n0.298027 0.721510 0.955914 O\n0.215005 0.212996 0.045715 O\n0.696674 0.298635 0.464198 O\n",
"nsites": 21,
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"elements": [
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"Pr",
"Fe",
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],
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"density": 6.199065204120832,
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"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -159.28442266,
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"spacegroup": 1
},
{
"id": "mp-12895",
"created_at": "2022-09-04T14:47:21.090012Z",
"structure_string": "Yb2 Ga8 Ni2\n1.0\n2.054073 -7.666267 0.000000\n2.054073 7.666267 0.000000\n0.000000 0.000000 6.571674\nYb Ga Ni\n2 8 2\ndirect\n0.624417 0.375583 0.750000 Yb\n0.375583 0.624417 0.250000 Yb\n0.185684 0.814316 0.449675 Ga\n0.814316 0.185684 0.550325 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.568555 0.431445 0.250000 Ga\n0.431445 0.568555 0.750000 Ga\n0.185684 0.814316 0.050325 Ga\n0.814316 0.185684 0.949675 Ga\n0.723090 0.276910 0.250000 Ni\n0.276910 0.723090 0.750000 Ni\n",
"nsites": 12,
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"elements": [
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"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Yb",
"density": 8.193617489222927,
"density_atomic": 0.05797962796690118,
"volume": 206.9692480063935,
"volume_molar": 10.386649537382093,
"formula_full": "Yb2 Ga8 Ni2",
"formula_reduced": "YbGa4Ni",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:38:03.702000Z",
"spacegroup": 63
},
{
"id": "mp-673704",
"created_at": "2022-09-04T14:47:21.092346Z",
"structure_string": "Ti7 Fe13 O30\n1.0\n5.542318 0.000000 0.000000\n2.460185 8.623272 0.000000\n1.572741 2.622013 11.330753\nTi Fe O\n7 13 30\ndirect\n0.356774 0.959770 0.913156 Ti\n0.257982 0.231403 0.687371 Ti\n0.758263 0.760586 0.315457 Ti\n0.154116 0.574139 0.710834 Ti\n0.147612 0.070882 0.211539 Ti\n0.546610 0.376006 0.104957 Ti\n0.949179 0.175817 0.513828 Ti\n0.045799 0.829434 0.490076 Fe\n0.544176 0.868874 0.611511 Fe\n0.446417 0.629012 0.887653 Fe\n0.943749 0.674422 0.012690 Fe\n0.855519 0.932318 0.784749 Fe\n0.846261 0.430930 0.286227 Fe\n0.344065 0.474050 0.411239 Fe\n0.259521 0.723253 0.189165 Fe\n0.753725 0.270732 0.816362 Fe\n0.649615 0.530170 0.589369 Fe\n0.647417 0.029113 0.086999 Fe\n0.049911 0.327058 0.982231 Fe\n0.451170 0.129076 0.386986 Fe\n0.945548 0.945449 0.189411 O\n0.677714 0.910519 0.419446 O\n0.525194 0.830397 0.798015 O\n0.328379 0.729465 0.590183 O\n0.087253 0.695052 0.824504 O\n0.926269 0.630383 0.197322 O\n0.871833 0.983873 0.600253 O\n0.711706 0.900831 0.968788 O\n0.728122 0.520516 0.993410 O\n0.477404 0.875402 0.216325 O\n0.492068 0.495481 0.221810 O\n0.331270 0.415112 0.597199 O\n0.260962 0.785398 0.003192 O\n0.104215 0.697229 0.374348 O\n0.131981 0.322537 0.389613 O\n0.878684 0.667131 0.617835 O\n0.883112 0.295698 0.626651 O\n0.724286 0.226344 0.990324 O\n0.659728 0.582545 0.403965 O\n0.520053 0.483831 0.776863 O\n0.528675 0.145232 0.784140 O\n0.269756 0.465128 0.020781 O\n0.279588 0.098472 0.032573 O\n0.145439 0.026755 0.381763 O\n0.055348 0.380322 0.795782 O\n0.930225 0.274396 0.180851 O\n0.670629 0.259478 0.416494 O\n0.458280 0.179796 0.208147 O\n0.311563 0.102613 0.571072 O\n0.076836 0.077571 0.816541 O\n",
"nsites": 50,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-O-Ti",
"density": 4.725410954649249,
"density_atomic": 0.0923310355098061,
"volume": 541.5297220910048,
"volume_molar": 6.522336424311425,
"formula_full": "Ti7 Fe13 O30",
"formula_reduced": "Ti7Fe13O30",
"formula_anonymous": "A7B13C30",
"energy": -408.47313372,
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"updated_at": "2021-11-28T01:38:07.347000Z",
"spacegroup": 1
},
{
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