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{
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"results": [
{
"id": "mp-1176312",
"created_at": "2022-09-04T14:43:06.243127Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.872223 5.166938 0.000000\n-2.872223 5.166938 0.000000\n0.000000 1.481031 9.603254\nLi Mn Co O\n9 2 5 16\ndirect\n0.626789 0.135877 0.734521 Li\n0.864123 0.373211 0.265479 Li\n0.135877 0.626789 0.734521 Li\n0.126302 0.126302 0.738098 Li\n0.376857 0.376857 0.263522 Li\n0.623143 0.623143 0.736477 Li\n0.873698 0.873698 0.261902 Li\n0.373211 0.864123 0.265479 Li\n0.500000 0.500000 0.500000 Li\n0.249956 0.249956 0.000400 Mn\n0.750044 0.750044 0.999600 Mn\n0.000000 0.000000 0.500000 Co\n0.749476 0.250524 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.250524 0.749476 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.448373 0.944861 0.884431 O\n0.703196 0.169693 0.387818 O\n0.944861 0.448373 0.884431 O\n0.941071 0.941071 0.892441 O\n0.172482 0.172482 0.387292 O\n0.441944 0.441944 0.888416 O\n0.695417 0.695417 0.386931 O\n0.169693 0.703196 0.387818 O\n0.830307 0.296804 0.612182 O\n0.055139 0.551627 0.115569 O\n0.296804 0.830307 0.612182 O\n0.304583 0.304583 0.613069 O\n0.558056 0.558056 0.111584 O\n0.827518 0.827518 0.612708 O\n0.058929 0.058929 0.107559 O\n0.551627 0.055139 0.115569 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:36:08.180000Z",
"spacegroup": 12
},
{
"id": "mp-1220546",
"created_at": "2022-09-04T14:43:17.969018Z",
"structure_string": "Nb4 Cr4 Fe4\n1.0\n2.414231 -4.246643 0.000000\n2.414231 4.246643 0.000000\n0.000000 0.000000 7.802503\nNb Cr Fe\n4 4 4\ndirect\n0.333157 0.666843 0.192434 Nb\n0.665807 0.334193 0.314676 Nb\n0.665807 0.334193 0.685324 Nb\n0.333157 0.666843 0.807566 Nb\n0.999140 0.000860 0.259096 Cr\n0.999140 0.000860 0.740904 Cr\n0.829894 0.658330 0.000000 Cr\n0.341670 0.170106 0.000000 Cr\n0.829178 0.170822 0.000000 Fe\n0.171630 0.341111 0.500000 Fe\n0.658889 0.828370 0.500000 Fe\n0.172537 0.827463 0.500000 Fe\n",
"nsites": 12,
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"elements": [
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"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Nb",
"density": 8.334329682369745,
"density_atomic": 0.07500543444653172,
"volume": 159.9884073540605,
"volume_molar": 8.028939242119762,
"formula_full": "Nb4 Cr4 Fe4",
"formula_reduced": "NbCrFe",
"formula_anonymous": "ABC",
"energy": -113.65270945,
"energy_per_atom": -9.471059120833333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:06.129000Z",
"spacegroup": 38
},
{
"id": "mp-1094121",
"created_at": "2022-09-04T14:43:06.237404Z",
"structure_string": "Mg4 Ag8\n1.0\n2.801890 -4.853015 0.000000\n2.801890 4.853015 0.000000\n0.000000 0.000000 8.841138\nMg Ag\n4 8\ndirect\n0.333333 0.666667 0.061077 Mg\n0.666667 0.333333 0.561077 Mg\n0.666667 0.333333 0.938923 Mg\n0.333333 0.666667 0.438923 Mg\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.171318 0.342636 0.750000 Ag\n0.828682 0.171318 0.250000 Ag\n0.342636 0.171318 0.250000 Ag\n0.657364 0.828682 0.750000 Ag\n0.171318 0.828682 0.750000 Ag\n0.828682 0.657364 0.250000 Ag\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ag-Mg",
"density": 6.631234098655039,
"density_atomic": 0.049909172128323846,
"volume": 240.4367671967435,
"volume_molar": 12.066200466151166,
"formula_full": "Mg4 Ag8",
"formula_reduced": "MgAg2",
"formula_anonymous": "AB2",
"energy": -30.040431989999995,
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"updated_at": "2021-11-28T01:35:55.571000Z",
"spacegroup": 194
},
{
"id": "mp-758559",
"created_at": "2022-09-04T14:43:17.989811Z",
"structure_string": "Li6 Fe10 O24\n1.0\n5.024712 0.000000 0.000000\n-2.509211 -4.358528 0.000000\n-1.515348 0.074959 -20.108458\nLi Fe O\n6 10 24\ndirect\n0.656639 0.816318 0.498257 Li\n0.623360 0.497765 0.375049 Li\n0.895828 0.811600 0.252333 Li\n0.487603 0.503877 0.998385 Li\n0.121291 0.500589 0.875164 Li\n0.407038 0.820310 0.751912 Li\n0.537182 0.829681 0.124983 Fe\n0.871110 0.496054 0.124890 Fe\n0.204421 0.162629 0.125382 Fe\n0.294455 0.840091 0.374835 Fe\n0.963969 0.179230 0.374943 Fe\n0.039726 0.829339 0.625014 Fe\n0.373087 0.495374 0.624984 Fe\n0.706209 0.162533 0.624994 Fe\n0.803259 0.841469 0.874955 Fe\n0.462964 0.171652 0.874887 Fe\n0.204127 0.808952 0.175271 O\n0.542170 0.176678 0.074933 O\n0.204560 0.515790 0.074333 O\n0.644565 0.134475 0.426324 O\n0.699966 0.829530 0.675956 O\n0.620130 0.877676 0.324556 O\n0.974644 0.514856 0.325236 O\n0.009059 0.167474 0.574807 O\n0.670311 0.490391 0.574423 O\n0.575827 0.519525 0.176196 O\n0.865400 0.148815 0.175033 O\n0.155158 0.151248 0.925168 O\n0.290160 0.517065 0.424584 O\n0.124179 0.868163 0.824833 O\n0.006237 0.878558 0.425342 O\n0.833177 0.806853 0.074036 O\n0.485012 0.512961 0.824852 O\n0.237472 0.132979 0.323313 O\n0.071051 0.491616 0.675636 O\n0.409380 0.168676 0.675252 O\n0.774010 0.506351 0.926198 O\n0.516723 0.868368 0.925252 O\n0.379169 0.828198 0.574113 O\n0.741918 0.130976 0.823677 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.710653704934618,
"density_atomic": 0.09083018697008097,
"volume": 440.3822268160233,
"volume_molar": 6.630109395220848,
"formula_full": "Li6 Fe10 O24",
"formula_reduced": "Li3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -272.90907899,
"energy_per_atom": -6.82272697475,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:12.485000Z",
"spacegroup": 1
},
{
"id": "mp-1216980",
"created_at": "2022-09-04T14:43:17.996132Z",
"structure_string": "U4 Cu1 Te12\n1.0\n4.219038 6.092676 0.000000\n-4.219038 6.092676 0.000000\n0.000000 4.432636 10.393439\nU Cu Te\n4 1 12\ndirect\n0.808365 0.808365 0.839415 U\n0.312426 0.312426 0.840608 U\n0.689997 0.193075 0.159304 U\n0.193075 0.689997 0.159304 U\n0.813972 0.813972 0.534351 Cu\n0.009053 0.009053 0.324809 Te\n0.500942 0.500942 0.329650 Te\n0.487488 0.995253 0.672726 Te\n0.995253 0.487488 0.672726 Te\n0.257854 0.257854 0.334700 Te\n0.754241 0.754241 0.331274 Te\n0.244090 0.741478 0.668505 Te\n0.741478 0.244090 0.668505 Te\n0.022937 0.022937 0.939660 Te\n0.523499 0.523499 0.937704 Te\n0.478176 0.978453 0.060579 Te\n0.978453 0.478176 0.060579 Te\n",
"nsites": 17,
"nelements": 3,
"elements": [
"U",
"Cu",
"Te"
],
"chemical_system": "Cu-Te-U",
"density": 7.914867739163723,
"density_atomic": 0.031815454641441705,
"volume": 534.3315125177055,
"volume_molar": 18.928350475796027,
"formula_full": "U4 Cu1 Te12",
"formula_reduced": "U4CuTe12",
"formula_anonymous": "AB4C12",
"energy": -100.69015136,
"energy_per_atom": -5.92295008,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:15.187000Z",
"spacegroup": 8
},
{
"id": "mp-30658",
"created_at": "2022-09-04T14:43:18.013861Z",
"structure_string": "V1 Ga1 Ni2\n1.0\n0.000000 2.898338 2.898338\n2.898338 0.000000 2.898338\n2.898338 2.898338 0.000000\nV Ga Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 4,
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"elements": [
"V",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-V",
"density": 8.117878868017439,
"density_atomic": 0.08214533461102677,
"volume": 48.6941835338639,
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"formula_full": "V1 Ga1 Ni2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:05.794000Z",
"spacegroup": 225
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{
"id": "mp-23119",
"created_at": "2022-09-04T14:43:06.226019Z",
"structure_string": "Cu10 Se4 Cl4 O16\n1.0\n5.678032 0.034508 0.000000\n-0.579504 6.128300 0.000000\n0.000000 0.000000 13.910932\nCu Se Cl O\n10 4 4 16\ndirect\n0.509078 0.741574 0.003503 Cu\n0.053130 0.433453 0.311918 Cu\n0.946870 0.566546 0.688082 Cu\n0.500000 0.500000 0.500000 Cu\n0.553130 0.433453 0.188082 Cu\n0.446870 0.566546 0.811918 Cu\n0.009078 0.741574 0.496497 Cu\n0.490922 0.258426 0.996497 Cu\n0.000000 0.500000 0.000000 Cu\n0.990922 0.258426 0.503503 Cu\n0.599640 0.933900 0.634655 Se\n0.900360 0.066100 0.134655 Se\n0.099640 0.933900 0.865345 Se\n0.400360 0.066100 0.365345 Se\n0.229410 0.329928 0.675711 Cl\n0.729410 0.329928 0.824289 Cl\n0.770590 0.670072 0.324289 Cl\n0.270590 0.670072 0.175711 Cl\n0.426863 0.770024 0.556451 O\n0.181919 0.505151 0.440986 O\n0.630472 0.025651 0.073582 O\n0.681919 0.505151 0.059014 O\n0.314110 0.249285 0.277691 O\n0.073137 0.229976 0.056451 O\n0.573137 0.229976 0.443549 O\n0.818081 0.494849 0.559014 O\n0.869528 0.974349 0.573582 O\n0.185890 0.750715 0.777691 O\n0.685890 0.750715 0.722309 O\n0.318081 0.494849 0.940986 O\n0.814110 0.249285 0.222309 O\n0.926863 0.770024 0.943549 O\n0.130472 0.025651 0.426418 O\n0.369528 0.974349 0.926418 O\n",
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"formula_full": "Cu10 Se4 Cl4 O16",
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{
"id": "mp-1110964",
"created_at": "2022-09-04T14:43:06.337973Z",
"structure_string": "K2 Na1 Ce1 I6\n1.0\n0.000000 6.234096 6.234096\n6.234096 0.000000 6.234096\n6.234096 6.234096 0.000000\nK Na Ce I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.750251 0.249749 0.249749 I\n0.249749 0.249749 0.750251 I\n0.249749 0.750251 0.750251 I\n0.249749 0.750251 0.249749 I\n0.750251 0.249749 0.750251 I\n0.750251 0.750251 0.249749 I\n",
"nsites": 10,
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"I"
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"volume": 484.56322710017304,
"volume_molar": 29.181079607170886,
"formula_full": "K2 Na1 Ce1 I6",
"formula_reduced": "K2NaCeI6",
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"energy": -34.36456952,
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{
"id": "mp-1212554",
"created_at": "2022-09-04T14:43:18.030703Z",
"structure_string": "Mg87 Pd12\n1.0\n0.000000 10.110349 10.110349\n10.110349 0.000000 10.110349\n10.110349 10.110349 0.000000\nMg Pd\n87 12\ndirect\n0.160233 0.160233 0.941682 Mg\n0.160233 0.160233 0.737852 Mg\n0.941682 0.737852 0.160233 Mg\n0.941682 0.160233 0.160233 Mg\n0.737852 0.941682 0.160233 Mg\n0.737852 0.160233 0.160233 Mg\n0.160233 0.941682 0.737852 Mg\n0.160233 0.737852 0.941682 Mg\n0.160233 0.941682 0.160233 Mg\n0.737852 0.160233 0.941682 Mg\n0.941682 0.160233 0.737852 Mg\n0.160233 0.737852 0.160233 Mg\n0.521072 0.521072 0.791212 Mg\n0.521072 0.521072 0.166645 Mg\n0.791212 0.166645 0.521072 Mg\n0.791212 0.521072 0.521072 Mg\n0.166645 0.791212 0.521072 Mg\n0.166645 0.521072 0.521072 Mg\n0.521072 0.791212 0.166645 Mg\n0.521072 0.166645 0.791212 Mg\n0.521072 0.791212 0.521072 Mg\n0.166645 0.521072 0.791212 Mg\n0.791212 0.521072 0.166645 Mg\n0.521072 0.166645 0.521072 Mg\n0.770485 0.770485 0.422130 Mg\n0.770485 0.770485 0.036901 Mg\n0.422130 0.036901 0.770485 Mg\n0.422130 0.770485 0.770485 Mg\n0.036901 0.422130 0.770485 Mg\n0.036901 0.770485 0.770485 Mg\n0.770485 0.422130 0.036901 Mg\n0.770485 0.036901 0.422130 Mg\n0.770485 0.422130 0.770485 Mg\n0.036901 0.770485 0.422130 Mg\n0.422130 0.770485 0.036901 Mg\n0.770485 0.036901 0.770485 Mg\n0.355261 0.144739 0.144739 Mg\n0.144739 0.355261 0.355261 Mg\n0.144739 0.355261 0.144739 Mg\n0.355261 0.144739 0.355261 Mg\n0.144739 0.144739 0.355261 Mg\n0.355261 0.355261 0.144739 Mg\n0.018142 0.018142 0.369340 Mg\n0.018142 0.018142 0.594376 Mg\n0.369340 0.594376 0.018142 Mg\n0.369340 0.018142 0.018142 Mg\n0.594376 0.369340 0.018142 Mg\n0.594376 0.018142 0.018142 Mg\n0.018142 0.369340 0.594376 Mg\n0.018142 0.594376 0.369340 Mg\n0.018142 0.369340 0.018142 Mg\n0.594376 0.018142 0.369340 Mg\n0.369340 0.018142 0.594376 Mg\n0.018142 0.594376 0.018142 Mg\n0.915728 0.915728 0.915728 Mg\n0.915728 0.915728 0.252817 Mg\n0.915728 0.252817 0.915728 Mg\n0.252817 0.915728 0.915728 Mg\n0.553632 0.553632 0.553632 Mg\n0.553632 0.553632 0.339104 Mg\n0.553632 0.339104 0.553632 Mg\n0.339104 0.553632 0.553632 Mg\n0.871680 0.628320 0.628320 Mg\n0.628320 0.871680 0.871680 Mg\n0.628320 0.871680 0.628320 Mg\n0.871680 0.628320 0.871680 Mg\n0.628320 0.628320 0.871680 Mg\n0.871680 0.871680 0.628320 Mg\n0.683851 0.316149 0.316149 Mg\n0.316149 0.683851 0.683851 Mg\n0.316149 0.683851 0.316149 Mg\n0.683851 0.316149 0.683851 Mg\n0.316149 0.316149 0.683851 Mg\n0.683851 0.683851 0.316149 Mg\n0.000000 0.000000 0.000000 Mg\n0.284332 0.284332 0.930185 Mg\n0.284332 0.284332 0.501152 Mg\n0.930185 0.501152 0.284332 Mg\n0.930185 0.284332 0.284332 Mg\n0.501152 0.930185 0.284332 Mg\n0.501152 0.284332 0.284332 Mg\n0.284332 0.930185 0.501152 Mg\n0.284332 0.501152 0.930185 Mg\n0.284332 0.930185 0.284332 Mg\n0.501152 0.284332 0.930185 Mg\n0.930185 0.284332 0.501152 Mg\n0.284332 0.501152 0.284332 Mg\n0.417956 0.417956 0.417956 Pd\n0.417956 0.417956 0.746131 Pd\n0.417956 0.746131 0.417956 Pd\n0.746131 0.417956 0.417956 Pd\n0.656813 0.656813 0.656813 Pd\n0.656813 0.656813 0.029561 Pd\n0.656813 0.029561 0.656813 Pd\n0.029561 0.656813 0.656813 Pd\n0.148663 0.148663 0.148663 Pd\n0.148663 0.148663 0.554010 Pd\n0.148663 0.554010 0.148663 Pd\n0.554010 0.148663 0.148663 Pd\n",
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"elements": [
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],
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"formula_full": "Mg87 Pd12",
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"updated_at": "2021-11-28T01:36:14.999000Z",
"spacegroup": 216
},
{
"id": "mp-1104267",
"created_at": "2022-09-04T14:43:18.051945Z",
"structure_string": "Lu2 Fe8 Ge4\n1.0\n7.017384 0.000000 0.000000\n0.000000 7.293586 0.000000\n0.000000 0.000000 3.898576\nLu Fe Ge\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.855250 0.401281 0.500000 Fe\n0.144750 0.598719 0.500000 Fe\n0.644750 0.901281 0.000000 Fe\n0.355250 0.098719 0.000000 Fe\n0.588026 0.146227 0.500000 Fe\n0.411974 0.853773 0.500000 Fe\n0.911974 0.646227 0.000000 Fe\n0.088026 0.353773 0.000000 Fe\n0.278883 0.291161 0.500000 Ge\n0.721117 0.708839 0.500000 Ge\n0.221117 0.791161 0.000000 Ge\n0.778883 0.208839 0.000000 Ge\n",
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"formula_full": "Lu2 Fe8 Ge4",
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"updated_at": "2021-11-28T01:36:09.319000Z",
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{
"id": "mp-1113031",
"created_at": "2022-09-04T14:43:19.351184Z",
"structure_string": "Cs2 K1 Ta1 I6\n1.0\n0.000000 6.223317 6.223317\n6.223317 0.000000 6.223317\n6.223317 6.223317 0.000000\nCs K Ta I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ta\n0.771569 0.228431 0.228431 I\n0.228431 0.228431 0.771569 I\n0.228431 0.771569 0.771569 I\n0.228431 0.771569 0.228431 I\n0.771569 0.228431 0.771569 I\n0.771569 0.771569 0.228431 I\n",
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"density": 4.296537922788433,
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"formula_full": "Cs2 K1 Ta1 I6",
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{
"id": "mp-684013",
"created_at": "2022-09-04T14:43:18.031749Z",
"structure_string": "Ba4 In26 Ir8\n1.0\n2.271874 -14.735776 0.000000\n2.271874 14.735776 0.000000\n0.000000 0.000000 13.918588\nBa In Ir\n4 26 8\ndirect\n0.748211 0.251789 0.571839 Ba\n0.540108 0.459892 0.893956 Ba\n0.251789 0.748211 0.071839 Ba\n0.459892 0.540108 0.393956 Ba\n0.655499 0.344501 0.072222 In\n0.502534 0.497466 0.640779 In\n0.215334 0.784666 0.377326 In\n0.849123 0.150877 0.057242 In\n0.136982 0.863018 0.907507 In\n0.860471 0.139529 0.728031 In\n0.647193 0.352807 0.729797 In\n0.963212 0.036788 0.786939 In\n0.344501 0.655499 0.572222 In\n0.225179 0.774821 0.788277 In\n0.784666 0.215334 0.877326 In\n0.774821 0.225179 0.288277 In\n0.385295 0.614705 0.894944 In\n0.932022 0.067978 0.571174 In\n0.067978 0.932022 0.071174 In\n0.045016 0.954984 0.497343 In\n0.497466 0.502534 0.140779 In\n0.150877 0.849123 0.557242 In\n0.614705 0.385295 0.394944 In\n0.139529 0.860471 0.228031 In\n0.352807 0.647193 0.229797 In\n0.928401 0.071599 0.214915 In\n0.036788 0.963212 0.286939 In\n0.863018 0.136982 0.407507 In\n0.954984 0.045016 0.997343 In\n0.071599 0.928401 0.714915 In\n0.691338 0.308662 0.893938 Ir\n0.418081 0.581919 0.702409 Ir\n0.684906 0.315094 0.264410 Ir\n0.588494 0.411506 0.582359 Ir\n0.308662 0.691338 0.393938 Ir\n0.581919 0.418081 0.202409 Ir\n0.315094 0.684906 0.764410 Ir\n0.411506 0.588494 0.082359 Ir\n",
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"density": 9.03800607676051,
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"formula_full": "Ba4 In26 Ir8",
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"updated_at": "2021-11-28T01:36:06.495000Z",
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}
]
}