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{
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"results": [
{
"id": "mp-758752",
"created_at": "2022-09-04T14:41:28.918562Z",
"structure_string": "Li10 Mn10 O24\n1.0\n5.019663 0.000000 0.000000\n0.586088 8.866527 0.000000\n0.833859 0.904393 9.335173\nLi Mn O\n10 10 24\ndirect\n0.994474 0.173615 0.488340 Li\n0.256238 0.080425 0.006572 Li\n0.380934 0.536449 0.243536 Li\n0.364754 0.869681 0.255475 Li\n0.513641 0.336953 0.490588 Li\n0.481905 0.683573 0.488977 Li\n0.733987 0.910227 0.015509 Li\n0.754969 0.569045 0.011367 Li\n0.886081 0.035947 0.254557 Li\n0.897816 0.377867 0.242947 Li\n0.007002 0.508671 0.495780 Mn\n0.136096 0.289515 0.751104 Mn\n0.110390 0.960397 0.744570 Mn\n0.248896 0.737242 0.003649 Mn\n0.371369 0.212884 0.245941 Mn\n0.512730 0.002713 0.492754 Mn\n0.605638 0.460817 0.750013 Mn\n0.640203 0.791583 0.746847 Mn\n0.750765 0.245127 0.003784 Mn\n0.870551 0.712197 0.252782 Mn\n0.064819 0.584203 0.121805 O\n0.055464 0.869936 0.133070 O\n0.070854 0.214234 0.139103 O\n0.160990 0.668780 0.383416 O\n0.192091 0.358741 0.378139 O\n0.233984 0.042941 0.367727 O\n0.271595 0.128762 0.630162 O\n0.299859 0.455289 0.632924 O\n0.342689 0.839057 0.622755 O\n0.439546 0.293195 0.857905 O\n0.401710 0.911619 0.875667 O\n0.572145 0.084653 0.114922 O\n0.571483 0.370974 0.136395 O\n0.482047 0.622594 0.866897 O\n0.575290 0.726187 0.132918 O\n0.664031 0.170110 0.387044 O\n0.669611 0.859034 0.373328 O\n0.726653 0.537521 0.372358 O\n0.767828 0.626811 0.631716 O\n0.797496 0.961482 0.637031 O\n0.831482 0.340626 0.619570 O\n0.896472 0.413771 0.872573 O\n0.936596 0.798470 0.859617 O\n0.978131 0.119850 0.868830 O\n",
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"volume": 415.48033486005437,
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"formula_full": "Li10 Mn10 O24",
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"band_gap": 0.3824000000000001,
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"updated_at": "2021-11-28T01:35:27.866000Z",
"spacegroup": 1
},
{
"id": "mp-1096177",
"created_at": "2022-09-04T14:41:28.925576Z",
"structure_string": "Ti2 Cu1 Ir1\n1.0\n-4.772059 5.160123 7.444825\n4.772059 -5.160123 7.444825\n4.772059 5.160123 -7.444825\nTi Cu Ir\n2 1 1\ndirect\n0.000000 0.270537 0.270537 Ti\n0.000000 0.729463 0.729463 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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"Cu",
"Ir"
],
"chemical_system": "Cu-Ir-Ti",
"density": 0.7959584120219254,
"density_atomic": 0.005454810252102974,
"volume": 733.2977345010111,
"volume_molar": 110.40055440385493,
"formula_full": "Ti2 Cu1 Ir1",
"formula_reduced": "Ti2CuIr",
"formula_anonymous": "ABC2",
"energy": -18.29962301,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.014000Z",
"spacegroup": 71
},
{
"id": "mp-12753",
"created_at": "2022-09-04T14:41:28.933219Z",
"structure_string": "Gd1 Al1\n1.0\n3.635824 0.000000 0.000000\n0.000000 3.635824 0.000000\n0.000000 0.000000 3.635824\nGd Al\n1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Al\n",
"nsites": 2,
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"elements": [
"Gd",
"Al"
],
"chemical_system": "Al-Gd",
"density": 6.365089582535035,
"density_atomic": 0.04161227303486478,
"volume": 48.06274337199275,
"volume_molar": 14.47203029489487,
"formula_full": "Gd1 Al1",
"formula_reduced": "GdAl",
"formula_anonymous": "AB",
"energy": -18.60836167,
"energy_per_atom": -9.304180835,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.765000Z",
"spacegroup": 221
},
{
"id": "mp-1047414",
"created_at": "2022-09-04T14:41:28.937575Z",
"structure_string": "Zn4 Fe2 W2 O12\n1.0\n2.633892 -2.702069 -3.773518\n5.251338 5.512589 -0.237982\n2.650753 -2.991943 4.005293\nZn Fe W O\n4 2 2 12\ndirect\n0.513163 0.282599 0.932008 Zn\n0.013027 0.782482 0.431149 Zn\n0.008977 0.240492 0.511663 Zn\n0.509152 0.740975 0.010812 Zn\n0.512523 0.991950 0.508707 Fe\n0.012354 0.491764 0.008401 Fe\n0.510745 0.494955 0.502697 W\n0.010765 0.994923 0.002677 W\n0.220278 0.410759 0.688359 O\n0.720901 0.910027 0.188543 O\n0.162659 0.043221 0.329255 O\n0.662664 0.543381 0.829191 O\n0.646417 0.249572 0.537068 O\n0.146839 0.749673 0.035586 O\n0.315521 0.058762 0.855292 O\n0.815876 0.557967 0.355161 O\n0.874883 0.228472 0.016658 O\n0.375517 0.728620 0.515442 O\n0.348885 0.417561 0.212482 O\n0.849047 0.917845 0.712143 O\n",
"nsites": 20,
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"elements": [
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"Fe",
"W",
"O"
],
"chemical_system": "Fe-O-W-Zn",
"density": 6.758152041687184,
"density_atomic": 0.08724243350920956,
"volume": 229.24624171434584,
"volume_molar": 6.902765681523871,
"formula_full": "Zn4 Fe2 W2 O12",
"formula_reduced": "Zn2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -144.69484195,
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"updated_at": "2021-11-28T01:35:09.026000Z",
"spacegroup": 146
},
{
"id": "mp-26351",
"created_at": "2022-09-04T14:41:28.940809Z",
"structure_string": "Li6 Mo6 P8 O32\n1.0\n5.104174 0.000000 0.000000\n0.000000 8.738178 0.000000\n0.000000 1.276389 13.708244\nLi Mo P O\n6 6 8 32\ndirect\n0.552382 0.849981 0.887498 Li\n0.000000 0.000000 0.000000 Li\n0.052382 0.650019 0.612502 Li\n0.500000 0.500000 0.500000 Li\n0.947618 0.349981 0.387498 Li\n0.447618 0.150019 0.112502 Li\n0.500000 0.500000 0.000000 Mo\n0.024684 0.998896 0.781909 Mo\n0.524684 0.501104 0.718091 Mo\n0.000000 0.000000 0.500000 Mo\n0.475316 0.498896 0.281909 Mo\n0.975316 0.001104 0.218091 Mo\n0.995955 0.381651 0.148756 P\n0.495955 0.118349 0.351244 P\n0.498766 0.821862 0.113070 P\n0.998766 0.678138 0.386930 P\n0.001234 0.321862 0.613070 P\n0.501234 0.178138 0.886930 P\n0.004045 0.618349 0.851244 P\n0.504045 0.881651 0.648756 P\n0.032537 0.211182 0.127034 O\n0.153316 0.488897 0.077712 O\n0.598258 0.099978 0.246582 O\n0.694469 0.428265 0.144447 O\n0.486571 0.740943 0.017146 O\n0.194469 0.071735 0.355553 O\n0.967463 0.788818 0.872966 O\n0.846684 0.511103 0.922288 O\n0.401742 0.900022 0.753418 O\n0.305531 0.571735 0.855553 O\n0.513429 0.259057 0.982854 O\n0.805531 0.928265 0.644447 O\n0.901742 0.599978 0.746582 O\n0.346684 0.988897 0.577712 O\n0.245511 0.078054 0.894987 O\n0.467463 0.711182 0.627034 O\n0.508878 0.288363 0.795448 O\n0.729603 0.058905 0.885578 O\n0.229603 0.441095 0.614422 O\n0.986571 0.759057 0.482854 O\n0.008878 0.211637 0.704552 O\n0.745511 0.421946 0.605013 O\n0.254489 0.578054 0.394987 O\n0.991122 0.788363 0.295448 O\n0.013429 0.240943 0.517146 O\n0.770397 0.558905 0.385578 O\n0.270397 0.941095 0.114422 O\n0.491122 0.711637 0.204552 O\n0.532537 0.288818 0.372966 O\n0.754489 0.921946 0.105013 O\n0.653316 0.011103 0.422288 O\n0.098258 0.400022 0.253418 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.740010294962968,
"density_atomic": 0.08505016478932587,
"volume": 611.4038712189092,
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"formula_full": "Li6 Mo6 P8 O32",
"formula_reduced": "Li3Mo3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -408.54276363,
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"energy_uncorrected": -367.34676363,
"band_gap": 3.0696,
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"updated_at": "2021-11-28T01:35:21.034000Z",
"spacegroup": 14
},
{
"id": "mp-761060",
"created_at": "2022-09-04T14:41:28.944227Z",
"structure_string": "Na12 Fe8 P12 O48\n1.0\n9.037145 0.000000 0.000000\n0.000000 8.852367 0.000000\n0.000000 8.779677 12.572722\nNa Fe P O\n12 8 12 48\ndirect\n0.970862 0.370110 0.693159 Na\n0.208583 0.048127 0.171047 Na\n0.280843 0.361139 0.820824 Na\n0.780843 0.638861 0.679176 Na\n0.708583 0.951873 0.328953 Na\n0.470862 0.629890 0.806841 Na\n0.529138 0.370110 0.193159 Na\n0.291417 0.048127 0.671047 Na\n0.219157 0.361139 0.320824 Na\n0.719157 0.638861 0.179176 Na\n0.791417 0.951873 0.828953 Na\n0.029138 0.629890 0.306841 Na\n0.462176 0.638176 0.599689 Fe\n0.962176 0.361824 0.900311 Fe\n0.539379 0.134396 0.103294 Fe\n0.039379 0.865604 0.396706 Fe\n0.960621 0.134396 0.603294 Fe\n0.460621 0.865604 0.896706 Fe\n0.037824 0.638176 0.099689 Fe\n0.537824 0.361824 0.400311 Fe\n0.752616 0.532261 0.500417 P\n0.616969 0.256155 0.850361 P\n0.892533 0.970507 0.145323 P\n0.392533 0.029493 0.354677 P\n0.116969 0.743845 0.649639 P\n0.252616 0.467739 0.999583 P\n0.747384 0.532261 0.000417 P\n0.883031 0.256155 0.350361 P\n0.607467 0.970507 0.645323 P\n0.107467 0.029493 0.854677 P\n0.383031 0.743845 0.149639 P\n0.247384 0.467739 0.499583 P\n0.151675 0.641542 0.427569 O\n0.333094 0.475553 0.584314 O\n0.084030 0.193641 0.864209 O\n0.408990 0.909018 0.156596 O\n0.650829 0.552231 0.574902 O\n0.569758 0.201120 0.961235 O\n0.783488 0.315248 0.827693 O\n0.986787 0.928773 0.242057 O\n0.851671 0.706902 0.440132 O\n0.725860 0.979917 0.167071 O\n0.949622 0.150539 0.046088 O\n0.518487 0.424610 0.767825 O\n0.018487 0.575390 0.732175 O\n0.449622 0.849461 0.453912 O\n0.225860 0.020083 0.332929 O\n0.351671 0.293098 0.059868 O\n0.486787 0.071227 0.257943 O\n0.283488 0.684752 0.672307 O\n0.069758 0.798880 0.538765 O\n0.150829 0.447769 0.925098 O\n0.584030 0.806359 0.635791 O\n0.908990 0.090982 0.343404 O\n0.833094 0.524447 0.915686 O\n0.651675 0.358458 0.072431 O\n0.348325 0.641542 0.927569 O\n0.166906 0.475553 0.084314 O\n0.091010 0.909018 0.656596 O\n0.415970 0.193641 0.364209 O\n0.849171 0.552231 0.074902 O\n0.930242 0.201120 0.461235 O\n0.716512 0.315248 0.327693 O\n0.513213 0.928773 0.742057 O\n0.648329 0.706902 0.940132 O\n0.774140 0.979917 0.667071 O\n0.550378 0.150539 0.546088 O\n0.981513 0.424610 0.267825 O\n0.481513 0.575390 0.232175 O\n0.050378 0.849461 0.953912 O\n0.274140 0.020083 0.832929 O\n0.148329 0.293098 0.559868 O\n0.013213 0.071227 0.757943 O\n0.216512 0.684752 0.172307 O\n0.430242 0.798880 0.038765 O\n0.349171 0.447769 0.425098 O\n0.591010 0.090982 0.843404 O\n0.915970 0.806359 0.135791 O\n0.666906 0.524447 0.415686 O\n0.848325 0.358458 0.572431 O\n",
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"volume": 1005.8193211827393,
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"formula_full": "Na12 Fe8 P12 O48",
"formula_reduced": "Na3Fe2(PO4)3",
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"energy": -579.30653552,
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"updated_at": "2021-11-28T01:35:21.741000Z",
"spacegroup": 14
},
{
"id": "mp-5682",
"created_at": "2022-09-04T14:41:28.945741Z",
"structure_string": "Th1 Si2 Ni2\n1.0\n-2.034071 2.034071 4.775399\n2.034071 -2.034071 4.775399\n2.034071 2.034071 -4.775399\nTh Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.629082 0.629082 0.000000 Si\n0.370918 0.370918 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
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"elements": [
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"Si",
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],
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"density": 8.521984486847078,
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"formula_full": "Th1 Si2 Ni2",
"formula_reduced": "Th(SiNi)2",
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"energy": -33.96285473,
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{
"id": "mp-1181848",
"created_at": "2022-09-04T14:41:28.950859Z",
"structure_string": "Cd1 Hg1 S4\n1.0\n-3.887120 3.887120 2.366427\n3.887120 -3.887120 2.366427\n3.887120 3.887120 -2.366427\nCd Hg S\n1 1 4\ndirect\n0.750000 0.250000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n0.653192 0.618692 0.535778 S\n0.082914 0.117414 0.464222 S\n0.882586 0.346808 0.965500 S\n0.381308 0.917086 0.034500 S\n",
"nsites": 6,
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"elements": [
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"spacegroup": 82
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{
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{
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}