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{
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"results": [
{
"id": "mp-778697",
"created_at": "2022-09-04T14:42:05.480857Z",
"structure_string": "Li8 Mn8 F24\n1.0\n5.376671 0.000000 0.000000\n0.000000 7.323031 0.000000\n0.000000 0.000000 11.205083\nLi Mn F\n8 8 24\ndirect\n0.135913 0.507183 0.117326 Li\n0.135913 0.992817 0.117326 Li\n0.635913 0.007183 0.382674 Li\n0.635913 0.492817 0.382674 Li\n0.364087 0.507183 0.617326 Li\n0.364087 0.992817 0.617326 Li\n0.864087 0.007183 0.882674 Li\n0.864087 0.492817 0.882674 Li\n0.671983 0.750000 0.173492 Mn\n0.647097 0.250000 0.100266 Mn\n0.147097 0.750000 0.399734 Mn\n0.171983 0.250000 0.326508 Mn\n0.828017 0.750000 0.673492 Mn\n0.852903 0.250000 0.600266 Mn\n0.352903 0.750000 0.899734 Mn\n0.328017 0.250000 0.826508 Mn\n0.770523 0.544137 0.049668 F\n0.770523 0.955863 0.049668 F\n0.302341 0.750000 0.090389 F\n0.020900 0.250000 0.152158 F\n0.447067 0.427486 0.220134 F\n0.447067 0.072514 0.220134 F\n0.947067 0.927486 0.279866 F\n0.947067 0.572514 0.279866 F\n0.520900 0.750000 0.347842 F\n0.802341 0.250000 0.409611 F\n0.270523 0.044137 0.450332 F\n0.270523 0.455863 0.450332 F\n0.729477 0.544137 0.549668 F\n0.729477 0.955863 0.549668 F\n0.197659 0.750000 0.590389 F\n0.479100 0.250000 0.652158 F\n0.052933 0.072514 0.720134 F\n0.052933 0.427486 0.720134 F\n0.552933 0.572514 0.779866 F\n0.552933 0.927486 0.779866 F\n0.979100 0.750000 0.847842 F\n0.697659 0.250000 0.909611 F\n0.229477 0.044137 0.950332 F\n0.229477 0.455863 0.950332 F\n",
"nsites": 40,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.579377287631302,
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"volume": 441.1836538346783,
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"formula_full": "Li8 Mn8 F24",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -254.22813057,
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"energy_uncorrected": -229.79613057,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.065000Z",
"spacegroup": 62
},
{
"id": "mp-676572",
"created_at": "2022-09-04T14:42:05.697769Z",
"structure_string": "Nd1 Pb6 F15\n1.0\n2.107926 24.518434 0.000000\n-2.107926 24.518434 0.000000\n0.000000 24.681410 3.612553\nNd Pb F\n1 6 15\ndirect\n0.403540 0.403540 0.352668 Nd\n0.975905 0.975905 0.063281 Pb\n0.580431 0.580431 0.704343 Pb\n0.152371 0.152371 0.418175 Pb\n0.720040 0.720040 0.139680 Pb\n0.881350 0.881350 0.531807 Pb\n0.287837 0.287837 0.861366 Pb\n0.227076 0.227076 0.374341 F\n0.939910 0.939910 0.020281 F\n0.794916 0.794916 0.098087 F\n0.513780 0.513780 0.734271 F\n0.362785 0.362785 0.819725 F\n0.079302 0.079302 0.458376 F\n0.932411 0.932411 0.535688 F\n0.648185 0.648185 0.177455 F\n0.473086 0.473086 0.311829 F\n0.036348 0.036348 0.039916 F\n0.212213 0.212213 0.910489 F\n0.081361 0.081361 0.049530 F\n0.732099 0.732099 0.698437 F\n0.621582 0.621582 0.741499 F\n0.337189 0.337189 0.385898 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nd",
"Pb",
"F"
],
"chemical_system": "F-Nd-Pb",
"density": 7.437065923949226,
"density_atomic": 0.05891560868397071,
"volume": 373.41547497217977,
"volume_molar": 10.221638873839654,
"formula_full": "Nd1 Pb6 F15",
"formula_reduced": "NdPb6F15",
"formula_anonymous": "AB6C15",
"energy": -121.00676655,
"energy_per_atom": -5.500307570454545,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 4.41,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.103000Z",
"spacegroup": 8
},
{
"id": "mp-1100508",
"created_at": "2022-09-04T14:42:05.478996Z",
"structure_string": "Li9 Mn7 O16\n1.0\n3.010000 0.000000 0.000000\n0.693597 9.939447 0.000000\n1.201763 2.846034 9.933029\nLi Mn O\n9 7 16\ndirect\n0.543400 0.314072 0.888789 Li\n0.044517 0.800948 0.880843 Li\n0.955483 0.199052 0.119157 Li\n0.456600 0.685928 0.111211 Li\n0.305366 0.056380 0.375499 Li\n0.806534 0.559841 0.375031 Li\n0.694634 0.943620 0.624501 Li\n0.193466 0.440159 0.624969 Li\n0.000000 0.500000 0.000000 Li\n0.613650 0.621300 0.760169 Mn\n0.386350 0.378700 0.239831 Mn\n0.126907 0.127139 0.749578 Mn\n0.500000 0.000000 0.000000 Mn\n0.873093 0.872861 0.250422 Mn\n0.766020 0.254365 0.497842 Mn\n0.233980 0.745635 0.502158 Mn\n0.125631 0.491468 0.804360 O\n0.556629 0.976430 0.817360 O\n0.453974 0.342859 0.076716 O\n0.930115 0.846447 0.068833 O\n0.881482 0.239874 0.310313 O\n0.303914 0.722074 0.319769 O\n0.190074 0.098946 0.566345 O\n0.676254 0.600372 0.570145 O\n0.069885 0.153553 0.931167 O\n0.546026 0.657141 0.923284 O\n0.443371 0.023570 0.182640 O\n0.874369 0.508532 0.195640 O\n0.809926 0.901054 0.433655 O\n0.323746 0.399628 0.429855 O\n0.118518 0.760126 0.689687 O\n0.696086 0.277926 0.680231 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9283473970591705,
"density_atomic": 0.10768111826439378,
"volume": 297.1737340378386,
"volume_molar": 5.592568926720834,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.46770117,
"energy_per_atom": -7.1396156615625,
"energy_above_hull": null,
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"band_gap": 0.6238000000000001,
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"is_magnetic": true,
"total_magnetization": 25.9988446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.628000Z",
"spacegroup": 2
},
{
"id": "mp-1069287",
"created_at": "2022-09-04T14:42:05.516224Z",
"structure_string": "Nd2 Cd1 Cu2\n1.0\n2.136619 -7.317938 0.000000\n2.136619 7.317938 0.000000\n0.000000 0.000000 3.725782\nNd Cd Cu\n2 1 2\ndirect\n0.369715 0.630285 0.000000 Nd\n0.630285 0.369715 0.000000 Nd\n0.000000 0.000000 0.500000 Cd\n0.202152 0.797848 0.500000 Cu\n0.797848 0.202152 0.500000 Cu\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Cd",
"Cu"
],
"chemical_system": "Cd-Cu-Nd",
"density": 7.525044619282499,
"density_atomic": 0.042914766782383255,
"volume": 116.51001216794512,
"volume_molar": 14.032793864493566,
"formula_full": "Nd2 Cd1 Cu2",
"formula_reduced": "Nd2CdCu2",
"formula_anonymous": "AB2C2",
"energy": -19.97459706,
"energy_per_atom": -3.9949194120000002,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -19.97459706,
"band_gap": 0.0,
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"total_magnetization": 0.0007424,
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"updated_at": "2021-11-28T01:35:36.023000Z",
"spacegroup": 65
},
{
"id": "mp-10154",
"created_at": "2022-09-04T14:42:05.560209Z",
"structure_string": "Mn1 Sb1 Ir1\n1.0\n0.000000 3.058001 3.058001\n3.058001 0.000000 3.058001\n3.058001 3.058001 0.000000\nMn Sb Ir\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"Ir"
],
"chemical_system": "Ir-Mn-Sb",
"density": 10.711063632662805,
"density_atomic": 0.05245397316948951,
"volume": 57.19299833220235,
"volume_molar": 11.480809548098925,
"formula_full": "Mn1 Sb1 Ir1",
"formula_reduced": "MnSbIr",
"formula_anonymous": "ABC",
"energy": -22.74189212,
"energy_per_atom": -7.580630706666667,
"energy_above_hull": null,
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"energy_uncorrected": -22.74189212,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:34.164000Z",
"spacegroup": 216
},
{
"id": "mp-1226628",
"created_at": "2022-09-04T14:42:47.326508Z",
"structure_string": "Ce2 Mn2 Al2\n1.0\n-3.885255 0.012167 -3.773787\n3.897422 -3.897422 0.000000\n-3.873088 -3.873088 0.000000\nCe Mn Al\n2 2 2\ndirect\n0.221798 0.110899 0.139101 Ce\n0.778202 0.889101 0.860899 Ce\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Mn",
"Al"
],
"chemical_system": "Al-Ce-Mn",
"density": 6.472312780964126,
"density_atomic": 0.05266342176945915,
"volume": 113.93107015084902,
"volume_molar": 11.435149023097454,
"formula_full": "Ce2 Mn2 Al2",
"formula_reduced": "CeMnAl",
"formula_anonymous": "ABC",
"energy": -38.91941212,
"energy_per_atom": -6.486568686666666,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:06.590000Z",
"spacegroup": 74
},
{
"id": "mp-1246983",
"created_at": "2022-09-04T14:42:05.482241Z",
"structure_string": "Bi8 Te6 N4\n1.0\n7.658708 0.000000 0.000000\n0.000000 16.433978 0.000000\n0.000000 0.000000 4.150573\nBi Te N\n8 6 4\ndirect\n0.693120 0.938835 0.500000 Bi\n0.306880 0.061165 0.500000 Bi\n0.193120 0.561165 0.000000 Bi\n0.806880 0.438835 0.000000 Bi\n0.795548 0.642942 0.500000 Bi\n0.204452 0.357059 0.500000 Bi\n0.295548 0.857058 0.000000 Bi\n0.704452 0.142941 0.000000 Bi\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.839024 0.283454 0.500000 Te\n0.160976 0.716546 0.500000 Te\n0.339024 0.216546 0.000000 Te\n0.660976 0.783454 0.000000 Te\n0.607960 0.074760 0.500000 N\n0.392040 0.925240 0.500000 N\n0.107960 0.425240 0.000000 N\n0.892040 0.574760 0.000000 N\n",
"nsites": 18,
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"elements": [
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"Te",
"N"
],
"chemical_system": "Bi-N-Te",
"density": 7.925870557527133,
"density_atomic": 0.034456109232127524,
"volume": 522.4037304599807,
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"formula_full": "Bi8 Te6 N4",
"formula_reduced": "Bi4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -82.90186133,
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"updated_at": "2021-11-28T01:35:35.762000Z",
"spacegroup": 58
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{
"id": "mp-607525",
"created_at": "2022-09-04T14:42:05.486600Z",
"structure_string": "Ba11 Cd8 Bi14\n1.0\n5.017766 0.000000 0.000000\n-2.489330 14.400256 0.000000\n0.000528 -0.438040 17.209620\nBa Cd Bi\n11 8 14\ndirect\n0.749700 0.494791 0.703722 Ba\n0.381536 0.764679 0.840048 Ba\n0.146911 0.289269 0.534535 Ba\n0.652964 0.309967 0.900151 Ba\n0.994140 0.982509 0.634159 Ba\n0.500000 0.000000 0.000000 Ba\n0.250300 0.505209 0.296278 Ba\n0.347036 0.690033 0.099849 Ba\n0.853089 0.710731 0.465465 Ba\n0.618464 0.235321 0.159952 Ba\n0.005860 0.017491 0.365841 Ba\n0.804709 0.597270 0.958973 Cd\n0.368853 0.745404 0.611684 Cd\n0.195291 0.402730 0.041027 Cd\n0.599901 0.188582 0.684918 Cd\n0.631147 0.254596 0.388316 Cd\n0.943603 0.878284 0.158537 Cd\n0.056397 0.121716 0.841463 Cd\n0.400099 0.811418 0.315082 Cd\n0.560613 0.114475 0.517713 Bi\n0.909870 0.812806 0.987513 Bi\n0.153351 0.298695 0.738483 Bi\n0.090130 0.187194 0.012487 Bi\n0.846649 0.701305 0.261517 Bi\n0.866996 0.740261 0.698879 Bi\n0.263063 0.515140 0.883033 Bi\n0.439387 0.885525 0.482287 Bi\n0.729013 0.457663 0.460813 Bi\n0.493629 0.980410 0.209128 Bi\n0.270987 0.542337 0.539187 Bi\n0.133004 0.259739 0.301121 Bi\n0.506371 0.019590 0.790872 Bi\n0.736937 0.484860 0.116967 Bi\n",
"nsites": 33,
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"elements": [
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"Cd",
"Bi"
],
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"density": 7.124941878802686,
"density_atomic": 0.02653762432028464,
"volume": 1243.517490553052,
"volume_molar": 22.692840501916514,
"formula_full": "Ba11 Cd8 Bi14",
"formula_reduced": "Ba11(Cd4Bi7)2",
"formula_anonymous": "A8B11C14",
"energy": -104.37508762,
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"updated_at": "2021-11-28T01:35:35.957000Z",
"spacegroup": 2
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{
"id": "mp-1274278",
"created_at": "2022-09-04T14:42:05.629786Z",
"structure_string": "Al4 V8 O16\n1.0\n1.700793 4.847195 2.889557\n-5.113333 -0.014366 9.048318\n5.136764 0.031039 2.889597\nAl V O\n4 8 16\ndirect\n0.619478 0.310269 0.940537 Al\n0.630139 0.808697 0.434380 Al\n0.369762 0.189707 0.570310 Al\n0.374382 0.691292 0.060984 Al\n0.997389 0.999762 0.999251 V\n0.000607 0.500239 0.502762 V\n0.502792 0.499922 0.496672 V\n0.003221 0.000040 0.497332 V\n0.008789 0.750032 0.741138 V\n0.506057 0.999205 0.001905 V\n0.997375 0.500798 0.994693 V\n0.988703 0.250013 0.261336 V\n0.252517 0.128340 0.376262 O\n0.243077 0.630096 0.877610 O\n0.752194 0.371635 0.119095 O\n0.752284 0.869945 0.626876 O\n0.750912 0.369034 0.626945 O\n0.749842 0.872113 0.121965 O\n0.246459 0.372686 0.634874 O\n0.263960 0.874199 0.114243 O\n0.742107 0.130972 0.380102 O\n0.750244 0.627896 0.877948 O\n0.737799 0.127292 0.880880 O\n0.759987 0.625804 0.361820 O\n0.251043 0.126635 0.886508 O\n0.248950 0.630130 0.370268 O\n0.240228 0.373361 0.122267 O\n0.259703 0.869888 0.621040 O\n",
"nsites": 28,
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"V",
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],
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"volume": 296.11908083074434,
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"formula_full": "Al4 V8 O16",
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"energy": -243.9962821,
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"spacegroup": 5
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{
"id": "mp-1078385",
"created_at": "2022-09-04T14:42:06.233007Z",
"structure_string": "Sr1 Zn1 O5\n1.0\n4.490615 0.000000 0.000000\n0.277701 5.371189 0.000000\n0.116402 2.074385 5.200782\nSr Zn O\n1 1 5\ndirect\n0.978637 0.101215 0.203470 Sr\n0.475089 0.721346 0.644163 Zn\n0.481254 0.026846 0.347935 O\n0.045371 0.745082 0.740599 O\n0.815889 0.535549 0.299550 O\n0.831178 0.540160 0.831524 O\n0.100982 0.573602 0.289960 O\n",
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"elements": [
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],
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"volume": 125.44255962898096,
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"formula_full": "Sr1 Zn1 O5",
"formula_reduced": "SrZnO5",
"formula_anonymous": "ABC5",
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"spacegroup": 1
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{
"id": "mp-1223306",
"created_at": "2022-09-04T14:42:05.482972Z",
"structure_string": "La1 Tl9 Te6\n1.0\n-4.528993 4.528993 6.812264\n4.528993 -4.528993 6.812264\n4.528993 4.528993 -6.812264\nLa Tl Te\n1 9 6\ndirect\n0.000000 0.000000 0.000000 La\n0.804129 0.009302 0.497328 Tl\n0.511974 0.306801 0.502672 Tl\n0.306801 0.804129 0.794828 Tl\n0.009302 0.511974 0.205172 Tl\n0.195871 0.990698 0.502672 Tl\n0.488026 0.693199 0.497328 Tl\n0.693199 0.195871 0.205172 Tl\n0.990698 0.488026 0.794828 Tl\n0.500000 0.500000 0.000000 Tl\n0.847722 0.671107 0.518829 Te\n0.152278 0.328893 0.481171 Te\n0.328893 0.847722 0.176614 Te\n0.671107 0.152278 0.823386 Te\n0.761613 0.761613 0.000000 Te\n0.238387 0.238387 0.000000 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Tl",
"Te"
],
"chemical_system": "La-Te-Tl",
"density": 8.152134734378961,
"density_atomic": 0.028626300265324475,
"volume": 558.9265763197864,
"volume_molar": 21.037090731891478,
"formula_full": "La1 Tl9 Te6",
"formula_reduced": "La(Tl3Te2)3",
"formula_anonymous": "AB6C9",
"energy": -55.78749149,
"energy_per_atom": -3.486718218125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.25549149,
"band_gap": 0.819,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.199000Z",
"spacegroup": 87
},
{
"id": "mp-1219974",
"created_at": "2022-09-04T14:42:05.522229Z",
"structure_string": "Pr1 Ga3 Pd1\n1.0\n-2.130507 2.130507 5.416101\n2.130507 -2.130507 5.416101\n2.130507 2.130507 -5.416101\nPr Ga Pd\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.615613 0.615613 0.000000 Ga\n0.384387 0.384387 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Pr",
"density": 7.708573461396848,
"density_atomic": 0.05084606257173491,
"volume": 98.33603128946069,
"volume_molar": 11.843868444097932,
"formula_full": "Pr1 Ga3 Pd1",
"formula_reduced": "PrGa3Pd",
"formula_anonymous": "ABC3",
"energy": -22.48879209,
"energy_per_atom": -4.497758418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.48879209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.737000Z",
"spacegroup": 119
}
]
}