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{
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"results": [
{
"id": "mp-861991",
"created_at": "2022-09-04T14:47:24.442838Z",
"structure_string": "Pa1 Mn2 Al1\n1.0\n0.000000 3.148919 3.148919\n3.148919 0.000000 3.148919\n3.148919 3.148919 0.000000\nPa Mn Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Al\n",
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"volume": 62.44741474827646,
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"formula_full": "Pa1 Mn2 Al1",
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{
"id": "mp-6091",
"created_at": "2022-09-04T14:41:28.100123Z",
"structure_string": "Ba4 Al8 Si8 O32\n1.0\n9.715287 0.000000 0.000000\n0.000000 8.672806 0.000000\n0.000000 0.026050 9.208413\nBa Al Si O\n4 8 8 32\ndirect\n0.087090 0.749304 0.398545 Ba\n0.587090 0.250696 0.101455 Ba\n0.912910 0.250696 0.601455 Ba\n0.412910 0.749304 0.898545 Ba\n0.579771 0.069537 0.722268 Al\n0.079771 0.930463 0.777732 Al\n0.420229 0.930463 0.277732 Al\n0.920229 0.069537 0.222268 Al\n0.306927 0.428087 0.565154 Al\n0.806927 0.571913 0.934846 Al\n0.693073 0.571913 0.434846 Al\n0.193073 0.428087 0.065154 Al\n0.584563 0.437350 0.730069 Si\n0.084563 0.562650 0.769931 Si\n0.415437 0.562650 0.269931 Si\n0.915437 0.437350 0.230069 Si\n0.301152 0.059168 0.569718 Si\n0.801152 0.940832 0.930282 Si\n0.698848 0.940832 0.430282 Si\n0.198848 0.059168 0.069718 Si\n0.589029 0.259199 0.791474 O\n0.089029 0.740801 0.708526 O\n0.410971 0.740801 0.208526 O\n0.910971 0.259199 0.291474 O\n0.333465 0.235385 0.522067 O\n0.833465 0.764615 0.977933 O\n0.666535 0.764615 0.477933 O\n0.166535 0.235385 0.022067 O\n0.313603 0.549582 0.410570 O\n0.813603 0.450418 0.089430 O\n0.686397 0.450418 0.589430 O\n0.186397 0.549582 0.910570 O\n0.313424 0.941430 0.430796 O\n0.813424 0.058570 0.069204 O\n0.686576 0.058570 0.569204 O\n0.186576 0.941430 0.930796 O\n0.137306 0.455100 0.633479 O\n0.637306 0.544900 0.866521 O\n0.862694 0.544900 0.366521 O\n0.362694 0.455100 0.133479 O\n0.088549 0.000086 0.194792 O\n0.588549 0.999914 0.305208 O\n0.911451 0.999914 0.805208 O\n0.411451 0.000086 0.694792 O\n0.071146 0.497276 0.193024 O\n0.571146 0.502724 0.306976 O\n0.928854 0.502724 0.806976 O\n0.428854 0.497276 0.693024 O\n0.358549 0.043220 0.130273 O\n0.858549 0.956780 0.369727 O\n0.641451 0.956780 0.869727 O\n0.141451 0.043220 0.630273 O\n",
"nsites": 52,
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"elements": [
"Ba",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ba-O-Si",
"density": 3.2141667391826854,
"density_atomic": 0.06701982474406913,
"volume": 775.8898236241911,
"volume_molar": 8.98561102330087,
"formula_full": "Ba4 Al8 Si8 O32",
"formula_reduced": "BaAl2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -419.0014318,
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"band_gap": 4.7196,
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"updated_at": "2021-11-28T01:35:26.225000Z",
"spacegroup": 14
},
{
"id": "mp-1223707",
"created_at": "2022-09-04T14:47:43.412549Z",
"structure_string": "K2 Na4 Li2 Ti4 Mn2 Fe2 Si16 O48\n1.0\n6.380494 8.316912 0.000000\n-6.380494 8.316912 0.000000\n0.000000 4.386832 9.146573\nK Na Li Ti Mn Fe Si O\n2 4 2 4 2 2 16 48\ndirect\n0.418311 0.580565 0.750271 K\n0.580565 0.418311 0.250271 K\n0.936818 0.537592 0.802394 Na\n0.463808 0.065056 0.691165 Na\n0.065056 0.463808 0.191165 Na\n0.537592 0.936818 0.302394 Na\n0.935919 0.068154 0.745499 Li\n0.068154 0.935919 0.245499 Li\n0.141967 0.035898 0.881539 Ti\n0.035898 0.141967 0.381539 Ti\n0.664281 0.019464 0.896252 Ti\n0.019464 0.664281 0.396252 Ti\n0.966515 0.853274 0.615767 Mn\n0.853274 0.966515 0.115767 Mn\n0.977649 0.343554 0.598932 Fe\n0.343554 0.977649 0.098932 Fe\n0.260584 0.449631 0.558529 Si\n0.552848 0.738724 0.940374 Si\n0.738724 0.552848 0.440374 Si\n0.449631 0.260584 0.058529 Si\n0.252568 0.959679 0.579542 Si\n0.045139 0.744152 0.918824 Si\n0.744152 0.045139 0.418824 Si\n0.959679 0.252568 0.079542 Si\n0.705325 0.752502 0.609542 Si\n0.244219 0.295774 0.888741 Si\n0.295774 0.244219 0.388741 Si\n0.752502 0.705325 0.109542 Si\n0.708554 0.247590 0.583674 Si\n0.749480 0.295538 0.916116 Si\n0.295538 0.749480 0.416116 Si\n0.247590 0.708554 0.083674 Si\n0.812424 0.392950 0.757812 O\n0.610594 0.181675 0.747288 O\n0.181675 0.610594 0.247288 O\n0.392950 0.812424 0.257812 O\n0.094885 0.007252 0.566724 O\n0.011569 0.906402 0.921686 O\n0.906402 0.011569 0.421686 O\n0.007252 0.094885 0.066724 O\n0.873149 0.212184 0.564325 O\n0.776374 0.129916 0.928150 O\n0.129916 0.776374 0.428150 O\n0.212184 0.873149 0.064325 O\n0.290550 0.388862 0.719895 O\n0.610634 0.709530 0.779213 O\n0.709530 0.610634 0.279213 O\n0.388862 0.290550 0.219895 O\n0.061393 0.715487 0.769304 O\n0.274253 0.944309 0.736734 O\n0.944309 0.274253 0.236734 O\n0.715487 0.061393 0.269304 O\n0.100016 0.489123 0.566026 O\n0.523306 0.903168 0.924191 O\n0.903168 0.523306 0.424191 O\n0.489123 0.100016 0.066026 O\n0.322952 0.816400 0.531326 O\n0.184153 0.667258 0.976360 O\n0.667258 0.184153 0.476360 O\n0.816400 0.322952 0.031326 O\n0.661286 0.417010 0.525215 O\n0.580633 0.344972 0.977528 O\n0.344972 0.580633 0.477528 O\n0.417010 0.661286 0.025215 O\n0.659770 0.919763 0.547167 O\n0.079033 0.347754 0.958134 O\n0.347754 0.079033 0.458134 O\n0.919763 0.659770 0.047167 O\n0.655050 0.672091 0.525954 O\n0.328163 0.338662 0.973996 O\n0.338662 0.328163 0.473996 O\n0.672091 0.655050 0.025954 O\n0.869109 0.708928 0.589999 O\n0.278708 0.131706 0.901502 O\n0.131706 0.278708 0.401502 O\n0.708928 0.869109 0.089999 O\n0.073756 0.172381 0.756981 O\n0.798140 0.941186 0.777330 O\n0.941186 0.798140 0.277330 O\n0.172381 0.073756 0.256981 O\n",
"nsites": 80,
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"elements": [
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"Na",
"Li",
"Ti",
"Mn",
"Fe",
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"O"
],
"chemical_system": "Fe-K-Li-Mn-Na-O-Si-Ti",
"density": 3.1037015155838357,
"density_atomic": 0.08241099838587654,
"volume": 970.7442157830994,
"volume_molar": 7.3074478867520485,
"formula_full": "K2 Na4 Li2 Ti4 Mn2 Fe2 Si16 O48",
"formula_reduced": "KNa2LiTi2MnFe(SiO3)8",
"formula_anonymous": "ABCDE2F2G8H24",
"energy": -644.6206112599999,
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"updated_at": "2021-11-28T01:38:21.085000Z",
"spacegroup": 9
},
{
"id": "mp-32529",
"created_at": "2022-09-04T14:40:44.239230Z",
"structure_string": "V6 P8 O32\n1.0\n7.642386 0.000000 0.000000\n0.000000 7.800350 0.000000\n0.000000 0.789052 10.238321\nV P O\n6 8 32\ndirect\n0.478617 0.730284 0.875172 V\n0.034255 0.272322 0.633388 V\n0.141027 0.839682 0.320854 V\n0.978617 0.269716 0.124828 V\n0.534255 0.727678 0.366612 V\n0.641027 0.160318 0.679146 V\n0.829096 0.048377 0.897350 P\n0.299803 0.940451 0.607229 P\n0.200439 0.450781 0.351156 P\n0.672103 0.540831 0.125857 P\n0.329096 0.951623 0.102650 P\n0.172103 0.459169 0.874143 P\n0.700439 0.549219 0.648844 P\n0.799803 0.059549 0.392771 P\n0.629507 0.963370 0.372170 O\n0.950768 0.903901 0.910600 O\n0.450768 0.096099 0.089400 O\n0.452403 0.072154 0.591564 O\n0.363796 0.812530 0.228244 O\n0.133525 0.311192 0.981239 O\n0.076027 0.617085 0.329721 O\n0.134101 0.990896 0.160351 O\n0.368091 0.514317 0.892821 O\n0.634101 0.009104 0.839649 O\n0.863796 0.187470 0.771756 O\n0.818813 0.158617 0.017656 O\n0.952403 0.927846 0.408436 O\n0.296269 0.854113 0.469911 O\n0.868091 0.485683 0.107179 O\n0.169560 0.347418 0.232842 O\n0.342933 0.799844 0.713080 O\n0.885343 0.484227 0.623139 O\n0.633525 0.688808 0.018761 O\n0.842933 0.200156 0.286920 O\n0.576027 0.382915 0.670279 O\n0.540551 0.404870 0.149254 O\n0.318813 0.841383 0.982344 O\n0.669560 0.652582 0.767158 O\n0.186291 0.347329 0.744348 O\n0.638197 0.660784 0.528358 O\n0.385343 0.515773 0.376861 O\n0.040551 0.595130 0.850746 O\n0.686291 0.652671 0.255652 O\n0.138197 0.339216 0.471642 O\n0.796269 0.145887 0.530089 O\n0.129507 0.036630 0.627830 O\n",
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"formula_full": "V6 P8 O32",
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"spacegroup": 4
},
{
"id": "mp-1200756",
"created_at": "2022-09-04T14:39:21.142036Z",
"structure_string": "Pr4 B16 Ru16\n1.0\n-3.788191 3.788191 7.573696\n3.788191 -3.788191 7.573696\n3.788191 3.788191 -7.573696\nPr B Ru\n4 16 16\ndirect\n0.750000 0.750000 0.000000 Pr\n0.250000 0.250000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.725124 0.414716 0.976146 B\n0.225124 0.248978 0.310408 B\n0.664716 0.475124 0.476146 B\n0.164716 0.688570 0.189592 B\n0.024876 0.835284 0.523854 B\n0.524876 0.001022 0.189592 B\n0.085284 0.774876 0.023854 B\n0.585284 0.561430 0.310408 B\n0.938570 0.914716 0.689592 B\n0.438570 0.748978 0.023854 B\n0.498978 0.975124 0.810408 B\n0.998978 0.188570 0.523854 B\n0.811430 0.335284 0.810408 B\n0.311430 0.501022 0.476146 B\n0.251022 0.274876 0.689592 B\n0.751022 0.061430 0.976146 B\n0.043758 0.572413 0.239833 Ru\n0.543758 0.303925 0.471344 Ru\n0.822413 0.793758 0.739833 Ru\n0.322413 0.582581 0.028656 Ru\n0.706242 0.677587 0.260167 Ru\n0.206242 0.946075 0.028656 Ru\n0.927587 0.456242 0.760167 Ru\n0.427587 0.667419 0.471344 Ru\n0.832581 0.072413 0.528656 Ru\n0.332581 0.803925 0.760167 Ru\n0.553925 0.293758 0.971344 Ru\n0.053925 0.082581 0.260167 Ru\n0.917419 0.177587 0.971344 Ru\n0.417419 0.446075 0.739833 Ru\n0.196075 0.956242 0.528656 Ru\n0.696075 0.167419 0.239833 Ru\n",
"nsites": 36,
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"elements": [
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],
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"density": 8.990286183793794,
"density_atomic": 0.08280773476610141,
"volume": 434.7419972504445,
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"formula_full": "Pr4 B16 Ru16",
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"energy": -290.08083542,
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},
{
"id": "mp-780850",
"created_at": "2022-09-04T14:45:58.801030Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.184933 0.000000 0.000000\n2.051892 8.935268 0.000000\n1.238517 1.171211 9.106615\nLi Mn B O\n6 8 8 24\ndirect\n0.714390 0.809411 0.465741 Li\n0.478019 0.304441 0.713870 Li\n0.521981 0.695559 0.286130 Li\n0.285610 0.190589 0.534259 Li\n0.204520 0.814057 0.951988 Li\n0.795480 0.185943 0.048012 Li\n0.510498 0.619290 0.741040 Mn\n0.222140 0.877314 0.521277 Mn\n0.732979 0.871890 0.003206 Mn\n0.489502 0.380710 0.258960 Mn\n0.012171 0.606233 0.234753 Mn\n0.777860 0.122686 0.478723 Mn\n0.267021 0.128110 0.996794 Mn\n0.987829 0.393767 0.765247 Mn\n0.504817 0.961361 0.734313 B\n0.266136 0.532325 0.515576 B\n0.719759 0.540765 0.015091 B\n0.495183 0.038639 0.265687 B\n0.008717 0.945817 0.234567 B\n0.733864 0.467675 0.484424 B\n0.280241 0.459235 0.984909 B\n0.991283 0.054183 0.765433 B\n0.522405 0.841835 0.652550 O\n0.695154 0.437842 0.637506 O\n0.537720 0.100223 0.665156 O\n0.283516 0.645331 0.597263 O\n0.462280 0.899777 0.334844 O\n0.223556 0.396621 0.581204 O\n0.304846 0.562158 0.362494 O\n0.052441 0.078153 0.611730 O\n0.717222 0.649869 0.103270 O\n0.477595 0.158165 0.347450 O\n0.947559 0.921847 0.388270 O\n0.692415 0.397751 0.073397 O\n0.776444 0.603379 0.418796 O\n0.561153 0.061248 0.115564 O\n0.025286 0.828885 0.151205 O\n0.716484 0.354669 0.402737 O\n0.438847 0.938752 0.884436 O\n0.234028 0.426713 0.138378 O\n0.307585 0.602249 0.926603 O\n0.037451 0.085348 0.171433 O\n0.282778 0.350131 0.896730 O\n0.962549 0.914652 0.828567 O\n0.765972 0.573287 0.861622 O\n0.974714 0.171115 0.848795 O\n",
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"density": 3.139893421401624,
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"volume": 503.26828022946165,
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"formula_full": "Li6 Mn8 B8 O24",
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{
"id": "mp-1217141",
"created_at": "2022-09-04T14:42:57.671350Z",
"structure_string": "Ti4 Al2 C1 N1\n1.0\n1.518706 -2.630476 0.000000\n1.518706 2.630476 0.000000\n0.000000 0.000000 13.643711\nTi Al C N\n4 2 1 1\ndirect\n0.666667 0.333333 0.416157 Ti\n0.333333 0.666667 0.583843 Ti\n0.333333 0.666667 0.915652 Ti\n0.666667 0.333333 0.084348 Ti\n0.666667 0.333333 0.748970 Al\n0.333333 0.666667 0.251030 Al\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 N\n",
"nsites": 8,
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"elements": [
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"C",
"N"
],
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"density": 4.134908916193688,
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"formula_full": "Ti4 Al2 C1 N1",
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{
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