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{
"id": "mp-1221620",
"created_at": "2022-09-04T14:39:28.596821Z",
"structure_string": "Mn1 Al1 Fe2\n1.0\n0.000000 2.908042 2.908042\n2.908042 0.000000 2.908042\n2.908042 2.908042 0.000000\nMn Al Fe\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 Fe\n",
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"volume": 49.184925683706425,
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{
"id": "mp-1247834",
"created_at": "2022-09-04T14:39:26.941385Z",
"structure_string": "Al4 B2 O9\n1.0\n2.883699 0.000000 0.000000\n0.000000 7.843651 -0.710759\n0.000000 -0.498706 6.793653\nAl B O\n4 2 9\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.333610 0.818173 Al\n0.500000 0.666390 0.181827 Al\n0.500000 0.220233 0.235388 B\n0.500000 0.779767 0.764612 B\n0.000000 0.133202 0.249967 O\n0.000000 0.676311 0.330083 O\n0.000000 0.323689 0.669917 O\n0.500000 0.500000 0.000000 O\n0.500000 0.381036 0.350812 O\n0.500000 0.159524 0.982111 O\n0.500000 0.618964 0.649188 O\n0.500000 0.840476 0.017889 O\n0.000000 0.866798 0.750033 O\n",
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"density": 2.97578325824867,
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"volume": 152.64163772932,
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"formula_full": "Al4 B2 O9",
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{
"id": "mp-685250",
"created_at": "2022-09-04T14:39:47.508846Z",
"structure_string": "Li1 Mn16 O32\n1.0\n2.893361 5.129505 0.000000\n-2.893361 5.129505 0.000000\n0.000000 2.806512 18.974424\nLi Mn O\n1 16 32\ndirect\n0.154470 0.154470 0.027139 Li\n0.495510 0.495510 0.994848 Mn\n0.870493 0.376010 0.876120 Mn\n0.376010 0.870493 0.876120 Mn\n0.620186 0.127596 0.622985 Mn\n0.241065 0.241065 0.744739 Mn\n0.127596 0.620186 0.622985 Mn\n0.877455 0.877455 0.377331 Mn\n0.625704 0.625704 0.623487 Mn\n0.011804 0.011804 0.504721 Mn\n0.376475 0.876778 0.376234 Mn\n0.893780 0.893780 0.780897 Mn\n0.876778 0.376475 0.376234 Mn\n0.623987 0.623987 0.125611 Mn\n0.750271 0.750271 0.251435 Mn\n0.123860 0.625096 0.125551 Mn\n0.625096 0.123860 0.125551 Mn\n0.700811 0.224244 0.938557 O\n0.570668 0.570668 0.823417 O\n0.224244 0.700811 0.938557 O\n0.667029 0.667029 0.936467 O\n0.456967 0.955357 0.679378 O\n0.071894 0.071894 0.813871 O\n0.522163 0.057709 0.810800 O\n0.323993 0.323993 0.569834 O\n0.179230 0.179230 0.926589 O\n0.955357 0.456967 0.679378 O\n0.057709 0.522163 0.810800 O\n0.422801 0.422801 0.682317 O\n0.176291 0.735475 0.434738 O\n0.829651 0.829651 0.565272 O\n0.932219 0.932219 0.679836 O\n0.292499 0.794559 0.568128 O\n0.735475 0.176291 0.434738 O\n0.056425 0.056425 0.325045 O\n0.794559 0.292499 0.568128 O\n0.172443 0.172443 0.435985 O\n0.584290 0.584290 0.315486 O\n0.925155 0.478667 0.183228 O\n0.021191 0.577682 0.317970 O\n0.696103 0.696103 0.427573 O\n0.804424 0.804424 0.074253 O\n0.478667 0.925155 0.183228 O\n0.916900 0.916900 0.185502 O\n0.577682 0.021191 0.317970 O\n0.328870 0.328870 0.064858 O\n0.443839 0.443839 0.176437 O\n0.774535 0.322877 0.068586 O\n0.322877 0.774535 0.068586 O\n",
"nsites": 49,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.1215256467955035,
"density_atomic": 0.0870000300427641,
"volume": 563.2181963145815,
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"formula_full": "Li1 Mn16 O32",
"formula_reduced": "LiMn16O32",
"formula_anonymous": "AB16C32",
"energy": -391.86715224,
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"updated_at": "2021-11-28T01:34:24.125000Z",
"spacegroup": 8
},
{
"id": "mp-850907",
"created_at": "2022-09-04T14:39:21.728725Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.791399 0.000000 0.000000\n1.531159 9.674713 0.000000\n1.679964 3.884772 8.845677\nLi Mn B O\n4 8 8 24\ndirect\n0.937982 0.197683 0.537372 Li\n0.559961 0.805262 0.974704 Li\n0.060743 0.299099 0.969023 Li\n0.057984 0.805975 0.468484 Li\n0.827073 0.613292 0.809952 Mn\n0.656964 0.393864 0.692155 Mn\n0.670637 0.881450 0.200601 Mn\n0.817395 0.123869 0.307117 Mn\n0.179369 0.872121 0.705932 Mn\n0.336612 0.120030 0.799363 Mn\n0.339664 0.599990 0.318419 Mn\n0.178978 0.386854 0.191041 Mn\n0.669781 0.951628 0.635578 B\n0.836198 0.045248 0.859787 B\n0.845149 0.535311 0.369237 B\n0.667111 0.462391 0.126770 B\n0.332829 0.538433 0.866141 B\n0.155857 0.462832 0.635641 B\n0.164282 0.957528 0.132553 B\n0.324891 0.046812 0.370719 B\n0.815893 0.912820 0.979549 O\n0.969621 0.440045 0.753655 O\n0.980191 0.942114 0.252519 O\n0.839938 0.832808 0.645792 O\n0.839535 0.402145 0.490596 O\n0.487572 0.933252 0.756097 O\n0.840373 0.342959 0.137443 O\n0.649901 0.159343 0.821426 O\n0.651225 0.644826 0.337114 O\n0.536700 0.576461 0.762201 O\n0.686871 0.090654 0.518033 O\n0.673238 0.600771 0.007830 O\n0.318201 0.401003 0.980209 O\n0.305594 0.911112 0.486418 O\n0.484754 0.442429 0.243836 O\n0.332739 0.346262 0.657297 O\n0.340132 0.838596 0.151138 O\n0.139550 0.647924 0.835892 O\n0.529372 0.075983 0.266013 O\n0.166325 0.598230 0.512356 O\n0.131835 0.161368 0.344917 O\n0.041442 0.074342 0.749694 O\n0.048838 0.567699 0.263768 O\n0.168395 0.091183 0.006881 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1418090933692575,
"density_atomic": 0.08877690945445911,
"volume": 495.6243720397946,
"volume_molar": 6.7834539375233,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -360.05030604,
"energy_per_atom": -8.18296150090909,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.124000Z",
"spacegroup": 1
},
{
"id": "mp-1067935",
"created_at": "2022-09-04T14:39:37.198046Z",
"structure_string": "Ho2 Sb1 O2\n1.0\n-1.916981 1.916981 6.660676\n1.916981 -1.916981 6.660676\n1.916981 1.916981 -6.660676\nHo Sb O\n2 1 2\ndirect\n0.666424 0.666424 0.000000 Ho\n0.333576 0.333576 0.000000 Ho\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.202361967412838,
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"volume": 97.90703905505843,
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"formula_full": "Ho2 Sb1 O2",
"formula_reduced": "Ho2SbO2",
"formula_anonymous": "AB2C2",
"energy": -38.429872540000005,
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"energy_uncorrected": -36.86387254,
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"updated_at": "2021-11-28T01:34:24.123000Z",
"spacegroup": 139
},
{
"id": "mp-625830",
"created_at": "2022-09-04T14:39:47.676751Z",
"structure_string": "Zn4 H8 O8\n1.0\n4.871765 0.000000 0.000000\n0.000000 5.063481 0.000000\n0.000000 0.000000 8.752255\nZn H O\n4 8 8\ndirect\n0.067570 0.642226 0.123390 Zn\n0.932430 0.142226 0.376610 Zn\n0.567570 0.857774 0.876610 Zn\n0.432430 0.357774 0.623390 Zn\n0.257409 0.175215 0.158357 H\n0.742591 0.675215 0.341643 H\n0.757409 0.324785 0.841643 H\n0.242591 0.824785 0.658357 H\n0.030919 0.641940 0.847283 H\n0.969081 0.141940 0.652717 H\n0.530919 0.858060 0.152717 H\n0.469081 0.358060 0.347283 H\n0.188286 0.316113 0.228961 O\n0.811714 0.816113 0.271039 O\n0.688286 0.183887 0.771039 O\n0.311714 0.683887 0.728961 O\n0.879131 0.611773 0.922884 O\n0.120869 0.111773 0.577116 O\n0.379131 0.888227 0.077116 O\n0.620869 0.388227 0.422884 O\n",
"nsites": 20,
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"elements": [
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"density": 3.0587462109941654,
"density_atomic": 0.0926348744991593,
"volume": 215.90140978904773,
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"formula_full": "Zn4 H8 O8",
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"spacegroup": 19
},
{
"id": "mp-1212726",
"created_at": "2022-09-04T14:39:14.549068Z",
"structure_string": "Ga12 Te12 Cl4\n1.0\n0.000000 -4.171043 0.000000\n-11.078224 0.000000 0.000000\n0.000000 0.000000 -19.966938\nGa Te Cl\n12 12 4\ndirect\n0.750000 0.830320 0.505719 Ga\n0.250000 0.169680 0.494281 Ga\n0.250000 0.669680 0.005719 Ga\n0.750000 0.330320 0.994281 Ga\n0.750000 0.947858 0.400105 Ga\n0.250000 0.052142 0.599895 Ga\n0.250000 0.552142 0.900105 Ga\n0.750000 0.447858 0.099895 Ga\n0.750000 0.842733 0.865909 Ga\n0.250000 0.157267 0.134091 Ga\n0.250000 0.657267 0.365909 Ga\n0.750000 0.342733 0.634091 Ga\n0.750000 0.768994 0.307916 Te\n0.250000 0.231006 0.692084 Te\n0.250000 0.731006 0.807916 Te\n0.750000 0.268994 0.192084 Te\n0.750000 0.827273 0.999145 Te\n0.250000 0.172727 0.000855 Te\n0.250000 0.672727 0.499145 Te\n0.750000 0.327273 0.500855 Te\n0.750000 0.907942 0.632751 Te\n0.250000 0.092058 0.367249 Te\n0.250000 0.592058 0.132751 Te\n0.750000 0.407942 0.867249 Te\n0.750000 0.533904 0.665897 Cl\n0.250000 0.466096 0.334103 Cl\n0.250000 0.966096 0.165897 Cl\n0.750000 0.033904 0.834103 Cl\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.516921602394199,
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"volume": 922.6272527661907,
"volume_molar": 19.843539947036074,
"formula_full": "Ga12 Te12 Cl4",
"formula_reduced": "Ga3Te3Cl",
"formula_anonymous": "AB3C3",
"energy": -103.83362046,
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"spacegroup": 62
},
{
"id": "mp-540258",
"created_at": "2022-09-04T14:39:36.026093Z",
"structure_string": "Ti2 P8 O24\n1.0\n4.109012 6.216155 0.000000\n-4.109012 6.216155 0.000000\n0.000000 4.334162 8.892103\nTi P O\n2 8 24\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.751688 0.258918 0.466529 P\n0.741082 0.248312 0.033471 P\n0.692460 0.658005 0.814316 P\n0.258918 0.751688 0.966529 P\n0.248312 0.741082 0.533471 P\n0.341995 0.307540 0.685684 P\n0.658005 0.692460 0.314316 P\n0.307540 0.341995 0.185684 P\n0.659237 0.467681 0.343928 O\n0.193019 0.355112 0.344808 O\n0.806981 0.644888 0.655192 O\n0.825485 0.334345 0.557072 O\n0.334345 0.825485 0.057072 O\n0.467681 0.659237 0.843928 O\n0.311026 0.161873 0.145618 O\n0.208359 0.543862 0.075336 O\n0.543862 0.208359 0.575336 O\n0.096251 0.880633 0.894777 O\n0.340763 0.532319 0.656072 O\n0.355112 0.193019 0.844808 O\n0.838127 0.688974 0.354382 O\n0.119367 0.903749 0.605223 O\n0.880633 0.096251 0.394777 O\n0.665655 0.174515 0.942928 O\n0.644888 0.806981 0.155192 O\n0.174515 0.665655 0.442928 O\n0.903749 0.119367 0.105223 O\n0.456138 0.791641 0.424664 O\n0.791641 0.456138 0.924664 O\n0.688974 0.838127 0.854382 O\n0.532319 0.340763 0.156072 O\n0.161873 0.311026 0.645618 O\n",
"nsites": 34,
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"elements": [
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"P",
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],
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"density": 2.6594642602805125,
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"volume": 454.24873331851694,
"volume_molar": 8.045734741458267,
"formula_full": "Ti2 P8 O24",
"formula_reduced": "Ti(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -269.91042764,
"energy_per_atom": -7.938541989411766,
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"spacegroup": 15
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{
"id": "mp-864716",
"created_at": "2022-09-04T14:39:10.928279Z",
"structure_string": "Pa1 Ga1 Au2\n1.0\n0.000000 3.466193 3.466193\n3.466193 0.000000 3.466193\n3.466193 3.466193 0.000000\nPa Ga Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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"formula_full": "Pa1 Ga1 Au2",
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},
{
"id": "mp-1026840",
"created_at": "2022-09-04T14:39:31.769195Z",
"structure_string": "Ba1 Li1 Mg14\n1.0\n6.643183 0.088315 0.000000\n-3.245108 5.620691 0.000000\n0.000000 0.000000 10.644677\nBa Li Mg\n1 1 14\ndirect\n0.160949 0.830474 0.125000 Ba\n0.172332 0.336166 0.125000 Li\n0.162133 0.331066 0.625000 Mg\n0.164756 0.832377 0.625000 Mg\n0.659132 0.336180 0.125000 Mg\n0.667565 0.331655 0.625000 Mg\n0.659132 0.822951 0.125000 Mg\n0.667565 0.835909 0.625000 Mg\n0.340552 0.177085 0.390069 Mg\n0.340552 0.177085 0.859931 Mg\n0.340552 0.663469 0.390069 Mg\n0.340552 0.663469 0.859931 Mg\n0.837080 0.168541 0.370753 Mg\n0.837080 0.168541 0.879247 Mg\n0.825034 0.662518 0.389438 Mg\n0.825034 0.662518 0.860562 Mg\n",
"nsites": 16,
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"elements": [
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"formula_full": "Ba1 Li1 Mg14",
"formula_reduced": "BaLiMg14",
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"updated_at": "2021-11-28T01:34:24.118000Z",
"spacegroup": 38
},
{
"id": "mp-1569",
"created_at": "2022-09-04T14:39:22.092042Z",
"structure_string": "Be2 C1\n1.0\n0.000000 2.163864 2.163864\n2.163864 0.000000 2.163864\n2.163864 2.163864 0.000000\nBe C\n2 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Be\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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],
"chemical_system": "Be-C",
"density": 2.4612616144131447,
"density_atomic": 0.1480476009070897,
"volume": 20.263752885011026,
"volume_molar": 4.06770573997975,
"formula_full": "Be2 C1",
"formula_reduced": "Be2C",
"formula_anonymous": "AB2",
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"spacegroup": 225
},
{
"id": "mp-776272",
"created_at": "2022-09-04T14:39:38.744808Z",
"structure_string": "Mn10 Fe2 O24\n1.0\n4.145757 4.142788 0.000000\n-4.145757 4.142788 0.000000\n0.000000 3.986476 12.449393\nMn Fe O\n10 2 24\ndirect\n0.500000 0.000000 0.000000 Mn\n0.166180 0.165813 0.167038 Mn\n0.666268 0.165917 0.167142 Mn\n0.834083 0.333732 0.332858 Mn\n0.834187 0.833820 0.332962 Mn\n0.000000 0.500000 0.500000 Mn\n0.165917 0.666268 0.667142 Mn\n0.165813 0.166180 0.667038 Mn\n0.833820 0.834187 0.832962 Mn\n0.333732 0.834083 0.832858 Mn\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.270863 0.236032 0.011599 O\n0.715909 0.238213 0.011412 O\n0.420166 0.386359 0.159855 O\n0.422254 0.953717 0.156128 O\n0.910828 0.379750 0.177460 O\n0.910788 0.943269 0.177208 O\n0.056731 0.089212 0.322792 O\n0.620250 0.089172 0.322540 O\n0.613641 0.579834 0.340145 O\n0.046283 0.577746 0.343872 O\n0.763968 0.729137 0.488401 O\n0.761787 0.284091 0.488588 O\n0.238213 0.715909 0.511412 O\n0.236032 0.270863 0.511599 O\n0.953717 0.422254 0.656128 O\n0.386359 0.420166 0.659855 O\n0.943269 0.910788 0.677208 O\n0.379750 0.910828 0.677460 O\n0.089212 0.056731 0.822792 O\n0.089172 0.620250 0.822540 O\n0.579834 0.613641 0.840145 O\n0.577746 0.046283 0.843872 O\n0.729137 0.763968 0.988401 O\n0.284091 0.761787 0.988588 O\n",
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"elements": [
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],
"chemical_system": "Fe-Mn-O",
"density": 4.058017881628021,
"density_atomic": 0.0841836546791364,
"volume": 427.6364590871349,
"volume_molar": 7.153574863140854,
"formula_full": "Mn10 Fe2 O24",
"formula_reduced": "Mn5FeO12",
"formula_anonymous": "AB5C12",
"energy": -287.23541663,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:24.118000Z",
"spacegroup": 15
}
]
}