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{
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"results": [
{
"id": "mp-1233077",
"created_at": "2022-09-04T14:46:10.599485Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n6.749480 0.783460 0.594442\n1.180795 11.810449 0.154594\n0.972056 0.129831 10.445445\nCa P Br O\n1 4 12 4\ndirect\n0.818908 0.426342 0.959311 Ca\n0.378678 0.294547 0.267781 P\n0.631009 0.695513 0.730263 P\n0.821973 0.161531 0.777825 P\n0.096945 0.823888 0.246849 P\n0.807212 0.636726 0.540983 Br\n0.856519 0.981183 0.267103 Br\n0.282278 0.838423 0.395103 Br\n0.652408 0.059684 0.915367 Br\n0.261197 0.353950 0.486633 Br\n0.866897 0.677071 0.861782 Br\n0.461305 0.557665 0.810701 Br\n0.681692 0.183153 0.606311 Br\n0.128628 0.056106 0.727256 Br\n0.232893 0.380901 0.947961 Br\n0.296993 0.846851 0.060572 Br\n0.622908 0.447753 0.214256 Br\n0.504672 0.813506 0.734066 O\n0.821434 0.275091 0.835273 O\n0.522858 0.180986 0.268778 O\n0.023428 0.715379 0.252222 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Br-Ca-O-P",
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"formula_full": "Ca1 P4 Br12 O4",
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"spacegroup": 1
},
{
"id": "mp-7711",
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"structure_string": "Ag2 O1\n1.0\n1.607734 -2.784677 0.000000\n1.607734 2.784677 0.000000\n0.000000 0.000000 4.988547\nAg O\n2 1\ndirect\n0.333333 0.666667 0.287379 Ag\n0.666667 0.333333 0.712621 Ag\n0.000000 0.000000 0.000000 O\n",
"nsites": 3,
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"elements": [
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"density": 8.614878187275739,
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"volume": 44.66764830153571,
"volume_molar": 8.966495516334101,
"formula_full": "Ag2 O1",
"formula_reduced": "Ag2O",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.945000Z",
"spacegroup": 164
},
{
"id": "mp-1026479",
"created_at": "2022-09-04T14:46:10.672240Z",
"structure_string": "Mg14 Mo1 C1\n1.0\n6.223522 0.000000 0.000000\n-3.111761 5.389727 0.000000\n0.000000 0.000000 9.602068\nMg Mo C\n14 1 1\ndirect\n0.172880 0.836440 0.125000 Mg\n0.163022 0.831511 0.625000 Mg\n0.663560 0.327120 0.125000 Mg\n0.668489 0.336978 0.625000 Mg\n0.663560 0.836440 0.125000 Mg\n0.668489 0.831511 0.625000 Mg\n0.321380 0.178620 0.383383 Mg\n0.321380 0.178620 0.866617 Mg\n0.321380 0.642762 0.383383 Mg\n0.321380 0.642762 0.866617 Mg\n0.857238 0.178620 0.383383 Mg\n0.857238 0.178620 0.866617 Mg\n0.833333 0.666667 0.370177 Mg\n0.833333 0.666667 0.879823 Mg\n0.166667 0.333333 0.125000 Mo\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
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"elements": [
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"Mo",
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],
"chemical_system": "C-Mg-Mo",
"density": 2.3108578585625064,
"density_atomic": 0.04967663940705912,
"volume": 322.08297886040936,
"volume_molar": 12.12268146935931,
"formula_full": "Mg14 Mo1 C1",
"formula_reduced": "Mg14MoC",
"formula_anonymous": "ABC14",
"energy": -36.87020671,
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"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.749000Z",
"spacegroup": 187
},
{
"id": "mp-1196945",
"created_at": "2022-09-04T14:46:10.602607Z",
"structure_string": "Cd6 B8 Pb6 O24\n1.0\n5.073556 -8.787657 0.000000\n5.073556 8.787657 0.000000\n0.000000 0.000000 7.119828\nCd B Pb O\n6 8 6 24\ndirect\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.607815 0.808853 0.750000 B\n0.201039 0.392185 0.750000 B\n0.191147 0.798961 0.750000 B\n0.392185 0.191147 0.250000 B\n0.798961 0.607815 0.250000 B\n0.808853 0.201039 0.250000 B\n0.666667 0.333333 0.750000 B\n0.333333 0.666667 0.250000 B\n0.847473 0.133164 0.750000 Pb\n0.285692 0.152527 0.750000 Pb\n0.866836 0.714308 0.750000 Pb\n0.152527 0.866836 0.250000 Pb\n0.714308 0.847473 0.250000 Pb\n0.133164 0.285692 0.250000 Pb\n0.650937 0.188430 0.750000 O\n0.537493 0.349063 0.750000 O\n0.811570 0.462507 0.750000 O\n0.349063 0.811570 0.250000 O\n0.462507 0.650937 0.250000 O\n0.188430 0.537493 0.250000 O\n0.345834 0.893510 0.750000 O\n0.547675 0.654166 0.750000 O\n0.106490 0.452325 0.750000 O\n0.654166 0.106490 0.250000 O\n0.452325 0.345834 0.250000 O\n0.893510 0.547675 0.250000 O\n0.648291 0.894024 0.916746 O\n0.245733 0.351709 0.916746 O\n0.105976 0.754267 0.916746 O\n0.351709 0.105976 0.416746 O\n0.754267 0.648291 0.416746 O\n0.894024 0.245733 0.416746 O\n0.351709 0.105976 0.083254 O\n0.754267 0.648291 0.083254 O\n0.894024 0.245733 0.083254 O\n0.648291 0.894024 0.583254 O\n0.245733 0.351709 0.583254 O\n0.105976 0.754267 0.583254 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"B",
"Pb",
"O"
],
"chemical_system": "B-Cd-O-Pb",
"density": 6.246313166037541,
"density_atomic": 0.06930548757352467,
"volume": 634.8703622252331,
"volume_molar": 8.689269740164864,
"formula_full": "Cd6 B8 Pb6 O24",
"formula_reduced": "Cd3B4(PbO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -294.09196859,
"energy_per_atom": -6.683908377045455,
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"updated_at": "2021-11-28T01:37:20.440000Z",
"spacegroup": 176
},
{
"id": "mp-26511",
"created_at": "2022-09-04T14:46:10.620609Z",
"structure_string": "Li2 Ni8 P6 O24\n1.0\n-3.302135 3.302135 9.211105\n3.302135 -3.302135 9.211105\n3.302135 3.302135 -9.211105\nLi Ni P O\n2 8 6 24\ndirect\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.727766 0.727766 0.000000 Ni\n0.129828 0.625000 0.004828 Ni\n0.022234 0.522234 0.500000 Ni\n0.272234 0.272234 0.000000 Ni\n0.375000 0.379828 0.504828 Ni\n0.620172 0.125000 0.995172 Ni\n0.477766 0.977766 0.500000 Ni\n0.875000 0.870172 0.495172 Ni\n0.375000 0.977489 0.102489 P\n0.875000 0.272511 0.897511 P\n0.022511 0.125000 0.397511 P\n0.500000 0.500000 0.000000 P\n0.727489 0.625000 0.602489 P\n0.250000 0.750000 0.500000 P\n0.010680 0.757470 0.355046 O\n0.162214 0.836755 0.790391 O\n0.587786 0.878178 0.174541 O\n0.628178 0.837786 0.674541 O\n0.975972 0.190019 0.782961 O\n0.774028 0.056989 0.714047 O\n0.407058 0.193011 0.217039 O\n0.342942 0.059981 0.285953 O\n0.242530 0.597577 0.253210 O\n0.809981 0.592942 0.785953 O\n0.943011 0.657058 0.717039 O\n0.405633 0.652423 0.144954 O\n0.586755 0.412214 0.290391 O\n0.739320 0.594367 0.246790 O\n0.347577 0.492530 0.753210 O\n0.402423 0.655633 0.644954 O\n0.121822 0.296363 0.709609 O\n0.507470 0.260680 0.855046 O\n0.940019 0.225972 0.282961 O\n0.703637 0.413245 0.825459 O\n0.046363 0.371822 0.209609 O\n0.806989 0.024028 0.214047 O\n0.344367 0.989320 0.746790 O\n0.163245 0.953637 0.325459 O\n",
"nsites": 40,
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"elements": [
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"Ni",
"P",
"O"
],
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"density": 4.353336437635458,
"density_atomic": 0.09956314765632618,
"volume": 401.7550764673763,
"volume_molar": 6.048564053827759,
"formula_full": "Li2 Ni8 P6 O24",
"formula_reduced": "LiNi4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -288.21719713000005,
"energy_per_atom": -7.205429928250001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:22.586000Z",
"spacegroup": 122
},
{
"id": "mp-772811",
"created_at": "2022-09-04T14:46:10.672138Z",
"structure_string": "Na8 Ge8 O20\n1.0\n5.055389 0.000000 0.000000\n0.000000 8.512212 0.000000\n0.000000 2.966868 12.356602\nNa Ge O\n8 8 20\ndirect\n0.718281 0.139790 0.026497 Na\n0.258174 0.380892 0.053616 Na\n0.758174 0.619108 0.446384 Na\n0.781719 0.139790 0.526497 Na\n0.218281 0.860210 0.473503 Na\n0.241826 0.380892 0.553616 Na\n0.741826 0.619108 0.946384 Na\n0.281719 0.860210 0.973503 Na\n0.796478 0.400760 0.222611 Ge\n0.681654 0.022401 0.322314 Ge\n0.181654 0.977599 0.177686 Ge\n0.296478 0.599240 0.277389 Ge\n0.703522 0.400760 0.722611 Ge\n0.818346 0.022401 0.822314 Ge\n0.318346 0.977599 0.677686 Ge\n0.203522 0.599240 0.777389 Ge\n0.252750 0.106007 0.054989 O\n0.722296 0.388232 0.092064 O\n0.330802 0.011579 0.298056 O\n0.148032 0.441462 0.224851 O\n0.246108 0.773678 0.167828 O\n0.746108 0.226322 0.332172 O\n0.648032 0.558538 0.275149 O\n0.830802 0.988421 0.201944 O\n0.222296 0.611768 0.407936 O\n0.247250 0.106007 0.554989 O\n0.752750 0.893993 0.445011 O\n0.777704 0.388232 0.592064 O\n0.169198 0.011579 0.798056 O\n0.351968 0.441462 0.724851 O\n0.253892 0.773678 0.667828 O\n0.753892 0.226322 0.832172 O\n0.851968 0.558538 0.775149 O\n0.669198 0.988421 0.701944 O\n0.277704 0.611768 0.907936 O\n0.747250 0.893993 0.945011 O\n",
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"Ge",
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],
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"density": 3.388388782724476,
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"volume": 531.7360057925747,
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"formula_full": "Na8 Ge8 O20",
"formula_reduced": "Na2Ge2O5",
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"energy": -223.50263485,
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"spacegroup": 14
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{
"id": "mp-1210889",
"created_at": "2022-09-04T14:46:10.698913Z",
"structure_string": "Mn3 Co4 P6 H4 O24\n1.0\n6.239897 0.004202 -2.154266\n-2.391007 7.411853 -2.017706\n0.013336 -0.011294 9.684942\nMn Co P H O\n3 4 6 4 24\ndirect\n0.000000 0.500000 0.500000 Mn\n0.279615 0.310746 0.784656 Mn\n0.720385 0.689254 0.215344 Mn\n0.613459 0.043315 0.392661 Co\n0.386541 0.956685 0.607339 Co\n0.054005 0.209876 0.016152 Co\n0.945995 0.790124 0.983848 Co\n0.226238 0.649414 0.275627 P\n0.773762 0.350586 0.724373 P\n0.090920 0.083120 0.326764 P\n0.909080 0.916880 0.673236 P\n0.586417 0.261328 0.129338 P\n0.413583 0.738672 0.870662 P\n0.182030 0.378517 0.306171 H\n0.817970 0.621483 0.693829 H\n0.369129 0.918506 0.060725 H\n0.630871 0.081494 0.939275 H\n0.119394 0.030511 0.662672 O\n0.880606 0.969489 0.337328 O\n0.447857 0.748894 0.271522 O\n0.552143 0.251106 0.728478 O\n0.121110 0.287357 0.398948 O\n0.878890 0.712643 0.601052 O\n0.019296 0.674161 0.160153 O\n0.980704 0.325839 0.839847 O\n0.203671 0.439042 0.223048 O\n0.796329 0.560958 0.776952 O\n0.058056 0.043032 0.152908 O\n0.941944 0.956968 0.847092 O\n0.378005 0.285405 0.013180 O\n0.621995 0.714595 0.986820 O\n0.221233 0.692662 0.440604 O\n0.778767 0.307338 0.559396 O\n0.520811 0.109144 0.189409 O\n0.479189 0.890856 0.810591 O\n0.734564 0.441219 0.259845 O\n0.265436 0.558781 0.740155 O\n0.304232 0.038033 0.413022 O\n0.695768 0.961967 0.586978 O\n0.726895 0.202187 0.026827 O\n0.273105 0.797813 0.973173 O\n",
"nsites": 41,
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"H",
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],
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"density": 3.611451389428167,
"density_atomic": 0.09151161204068846,
"volume": 448.03057323228364,
"volume_molar": 6.580739455581221,
"formula_full": "Mn3 Co4 P6 H4 O24",
"formula_reduced": "Mn3Co4P6(HO6)4",
"formula_anonymous": "A3B4C4D6E24",
"energy": -311.53392398,
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"spacegroup": 2
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{
"id": "mp-1045540",
"created_at": "2022-09-04T14:46:10.704657Z",
"structure_string": "Li3 Mn4 O8\n1.0\n-0.157789 -0.101512 5.310968\n5.760598 0.183545 -1.934552\n-2.980301 4.913270 -0.003753\nLi Mn O\n3 4 8\ndirect\n0.513315 0.492209 0.246340 Li\n0.498556 0.998775 0.751539 Li\n0.498743 0.998913 0.247159 Li\n0.008538 0.006256 0.503200 Mn\n0.000352 0.500473 0.998050 Mn\n0.988521 0.992382 0.996097 Mn\n0.001242 0.500482 0.502242 Mn\n0.770470 0.282980 0.141236 O\n0.802914 0.239608 0.619039 O\n0.209589 0.758455 0.380058 O\n0.213296 0.726591 0.863756 O\n0.770933 0.784982 0.629107 O\n0.772570 0.785080 0.157110 O\n0.224714 0.216050 0.863989 O\n0.226263 0.216772 0.351072 O\n",
"nsites": 15,
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"elements": [
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"density": 4.04949186532477,
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"volume": 151.13637343546623,
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"formula_full": "Li3 Mn4 O8",
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"energy": -113.23307101,
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"spacegroup": 8
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{
"id": "mp-1183185",
"created_at": "2022-09-04T14:46:10.712253Z",
"structure_string": "Ac1 Yb1 Au2\n1.0\n0.000000 3.773837 3.773837\n3.773837 0.000000 3.773837\n3.773837 3.773837 0.000000\nAc Yb Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"density": 12.26522435888206,
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"volume": 107.49280852129178,
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{
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"structure_string": "Cd1 Te1\n1.0\n3.094199 0.000000 0.000000\n0.000000 3.094199 0.000000\n0.000000 0.000000 6.372956\nCd Te\n1 1\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Te\n",
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],
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"density": 6.531949838797076,
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"formula_full": "Cd1 Te1",
"formula_reduced": "CdTe",
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"updated_at": "2021-11-28T01:37:15.598000Z",
"spacegroup": 123
},
{
"id": "mp-1190815",
"created_at": "2022-09-04T14:46:10.641040Z",
"structure_string": "Nd6 Ga2 Ni2 Se14\n1.0\n5.139348 -8.901613 0.000000\n5.139348 8.901613 0.000000\n0.000000 0.000000 6.514223\nNd Ga Ni Se\n6 2 2 14\ndirect\n0.156554 0.372960 0.221155 Nd\n0.216406 0.843446 0.221155 Nd\n0.627040 0.783594 0.221155 Nd\n0.843446 0.627040 0.721155 Nd\n0.783594 0.156554 0.721155 Nd\n0.372960 0.216406 0.721155 Nd\n0.333333 0.666667 0.799649 Ga\n0.666667 0.333333 0.299649 Ga\n0.000000 0.000000 0.913270 Ni\n0.000000 0.000000 0.413270 Ni\n0.435584 0.520061 0.948466 Se\n0.084477 0.564416 0.948466 Se\n0.479939 0.915523 0.948466 Se\n0.564416 0.479939 0.448466 Se\n0.915523 0.435584 0.448466 Se\n0.520061 0.084477 0.448466 Se\n0.333333 0.666667 0.431202 Se\n0.666667 0.333333 0.931202 Se\n0.230123 0.131956 0.145896 Se\n0.901832 0.769877 0.145896 Se\n0.868044 0.098168 0.145896 Se\n0.769877 0.868044 0.645896 Se\n0.098168 0.230123 0.645896 Se\n0.131956 0.901832 0.645896 Se\n",
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"elements": [
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],
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"formula_full": "Nd6 Ga2 Ni2 Se14",
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"updated_at": "2021-11-28T01:37:23.531000Z",
"spacegroup": 173
},
{
"id": "mp-774954",
"created_at": "2022-09-04T14:46:10.643533Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n6.652203 7.317277 0.000000\n-6.652203 7.317277 0.000000\n0.000000 0.681028 9.783155\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.986356 0.512723 0.250277 Li\n0.016250 0.258055 0.383954 Li\n0.773264 0.567006 0.460831 Li\n0.777494 0.734346 0.176547 Li\n0.741945 0.983750 0.616046 Li\n0.621385 0.746982 0.822638 Li\n0.487277 0.013644 0.749723 Li\n0.432994 0.226736 0.539169 Li\n0.320106 0.913309 0.982467 Li\n0.265654 0.222506 0.823453 Li\n0.253018 0.378615 0.177362 Li\n0.086691 0.679894 0.017533 Li\n0.530326 0.469674 0.000000 Mn\n0.262796 0.974316 0.276939 Mn\n0.243241 0.756759 0.500000 Mn\n0.025684 0.737204 0.723061 Mn\n0.970074 0.248871 0.783162 V\n0.754151 0.245849 0.000000 V\n0.751129 0.029926 0.216838 V\n0.465818 0.534182 0.500000 V\n0.945099 0.815642 0.408138 P\n0.825560 0.944192 0.900926 P\n0.839615 0.548436 0.932949 P\n0.681579 0.340319 0.302304 P\n0.659681 0.318421 0.697696 P\n0.555867 0.841383 0.421884 P\n0.451564 0.160385 0.067051 P\n0.348397 0.684008 0.798008 P\n0.315992 0.651603 0.201992 P\n0.158617 0.444133 0.578116 P\n0.184358 0.054901 0.591862 P\n0.055808 0.174440 0.099074 P\n0.964609 0.866977 0.862619 O\n0.909083 0.824102 0.563554 O\n0.888390 0.608986 0.794691 O\n0.886496 0.950891 0.336630 O\n0.892862 0.691142 0.346490 O\n0.874796 0.387881 0.928928 O\n0.905329 0.599229 0.057496 O\n0.897705 0.160149 0.125968 O\n0.839851 0.102295 0.874032 O\n0.817211 0.311514 0.671239 O\n0.796296 0.909623 0.056120 O\n0.805664 0.402117 0.351322 O\n0.710279 0.911614 0.813579 O\n0.681308 0.586942 0.943609 O\n0.688486 0.182789 0.328761 O\n0.676427 0.372121 0.140896 O\n0.632409 0.881406 0.285553 O\n0.592845 0.910657 0.547039 O\n0.627879 0.323573 0.859104 O\n0.602504 0.455716 0.632173 O\n0.586577 0.681504 0.440521 O\n0.597883 0.194336 0.648678 O\n0.612119 0.125204 0.071072 O\n0.544284 0.397496 0.367827 O\n0.423380 0.804114 0.839987 O\n0.454224 0.593678 0.144943 O\n0.406322 0.545776 0.855057 O\n0.397234 0.877859 0.403652 O\n0.371675 0.675910 0.635128 O\n0.400771 0.094671 0.942504 O\n0.413058 0.318692 0.056391 O\n0.391014 0.111610 0.205309 O\n0.324090 0.628325 0.364872 O\n0.294426 0.805430 0.158073 O\n0.318496 0.413423 0.559479 O\n0.308858 0.107138 0.653510 O\n0.194570 0.705574 0.841927 O\n0.184207 0.896963 0.623084 O\n0.195886 0.576620 0.160013 O\n0.175898 0.090917 0.436446 O\n0.122141 0.602766 0.596348 O\n0.103037 0.815793 0.376916 O\n0.118594 0.367591 0.714447 O\n0.090377 0.203704 0.943880 O\n0.089343 0.407155 0.452961 O\n0.133023 0.035391 0.137381 O\n0.088386 0.289721 0.186421 O\n0.049109 0.113504 0.663370 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.870635708925028,
"density_atomic": 0.08399744331906285,
"volume": 952.4099405754694,
"volume_molar": 7.16943340421089,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -593.1481448,
"energy_per_atom": -7.414351809999999,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:18.604000Z",
"spacegroup": 5
}
]
}