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{
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"results": [
{
"id": "mp-27296",
"created_at": "2022-09-04T14:39:07.493348Z",
"structure_string": "Zr2 Ti4 O2\n1.0\n2.325813 -4.028427 0.000000\n2.325813 4.028427 0.000000\n0.000000 0.000000 6.714529\nZr Ti O\n2 4 2\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.716335 Ti\n0.333333 0.666667 0.283665 Ti\n0.333333 0.666667 0.716335 Ti\n0.666667 0.333333 0.283665 Ti\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 8,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Ti-Zr",
"density": 5.357080130139805,
"density_atomic": 0.0635819942854013,
"volume": 125.82178476645917,
"volume_molar": 9.471456231725512,
"formula_full": "Zr2 Ti4 O2",
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{
"id": "mp-1222646",
"created_at": "2022-09-04T14:39:07.493389Z",
"structure_string": "Li2 Mg1 Hg1\n1.0\n0.000000 3.364531 3.364531\n3.364531 0.000000 3.364531\n3.364531 3.364531 0.000000\nLi Mg Hg\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"density": 5.205206827647472,
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"volume": 76.17344513565627,
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"formula_full": "Li2 Mg1 Hg1",
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"spacegroup": 216
},
{
"id": "mp-17694",
"created_at": "2022-09-04T14:39:07.497419Z",
"structure_string": "Ca10 Al12 O28\n1.0\n5.544304 -5.690127 0.000000\n5.544304 5.690127 0.000000\n0.000000 0.000000 10.396850\nCa Al O\n10 12 28\ndirect\n0.474764 0.474764 0.742067 Ca\n0.525236 0.525236 0.242067 Ca\n0.675437 0.959389 0.199090 Ca\n0.324563 0.040611 0.699090 Ca\n0.040611 0.324563 0.699090 Ca\n0.959389 0.675437 0.199090 Ca\n0.264285 0.947370 0.249659 Ca\n0.735715 0.052630 0.749659 Ca\n0.052630 0.735715 0.749659 Ca\n0.947370 0.264285 0.249659 Ca\n0.646588 0.156957 0.475944 Al\n0.353412 0.843043 0.975944 Al\n0.843043 0.353412 0.975944 Al\n0.156957 0.646588 0.475944 Al\n0.000681 0.000681 0.962529 Al\n0.999319 0.999319 0.462529 Al\n0.700860 0.700860 0.940772 Al\n0.299140 0.299140 0.440772 Al\n0.502362 0.789086 0.508472 Al\n0.497638 0.210914 0.008472 Al\n0.210914 0.497638 0.008472 Al\n0.789086 0.502362 0.508472 Al\n0.699745 0.699745 0.109695 O\n0.300255 0.300255 0.609695 O\n0.495013 0.243242 0.373082 O\n0.504987 0.756758 0.873082 O\n0.756758 0.504987 0.873082 O\n0.243242 0.495013 0.373082 O\n0.993035 0.993035 0.131260 O\n0.006965 0.006965 0.631260 O\n0.489320 0.808754 0.339724 O\n0.510680 0.191246 0.839724 O\n0.191246 0.510680 0.839724 O\n0.808754 0.489320 0.339724 O\n0.853917 0.853917 0.887801 O\n0.146083 0.146083 0.387801 O\n0.808887 0.062858 0.384487 O\n0.191113 0.937142 0.884487 O\n0.937142 0.191113 0.884487 O\n0.062858 0.808887 0.384487 O\n0.298635 0.752344 0.584423 O\n0.701365 0.247656 0.084423 O\n0.247656 0.701365 0.084423 O\n0.752344 0.298635 0.584423 O\n0.991023 0.562811 0.576096 O\n0.008977 0.437189 0.076096 O\n0.437189 0.008977 0.076096 O\n0.562811 0.991023 0.576096 O\n0.625578 0.625578 0.566824 O\n0.374422 0.374422 0.066824 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.9680868989612734,
"density_atomic": 0.07622005111039214,
"volume": 655.9953617399609,
"volume_molar": 7.900992812610327,
"formula_full": "Ca10 Al12 O28",
"formula_reduced": "Ca5Al6O14",
"formula_anonymous": "A5B6C14",
"energy": -375.60059127,
"energy_per_atom": -7.5120118254,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:35.029000Z",
"spacegroup": 36
},
{
"id": "mp-1194701",
"created_at": "2022-09-04T14:39:07.497889Z",
"structure_string": "Cs8 Zn4 Sn12 Se32\n1.0\n8.030131 0.000000 0.000000\n0.000000 13.656237 0.000000\n0.000000 0.000000 18.797053\nCs Zn Sn Se\n8 4 12 32\ndirect\n0.748915 0.631193 0.052799 Cs\n0.751085 0.368807 0.552799 Cs\n0.248915 0.868807 0.947201 Cs\n0.251085 0.131193 0.447201 Cs\n0.228968 0.811497 0.341754 Cs\n0.271032 0.188503 0.841754 Cs\n0.728968 0.688503 0.658246 Cs\n0.771032 0.311497 0.158246 Cs\n0.990504 0.500684 0.347297 Zn\n0.509496 0.499316 0.847297 Zn\n0.490504 0.999316 0.652703 Zn\n0.009496 0.000684 0.152703 Zn\n0.761300 0.047162 0.319134 Sn\n0.738700 0.952838 0.819134 Sn\n0.261300 0.452838 0.680866 Sn\n0.238700 0.547162 0.180866 Sn\n0.728515 0.936253 0.485053 Sn\n0.771485 0.063747 0.985053 Sn\n0.228515 0.563747 0.514947 Sn\n0.271485 0.436253 0.014947 Sn\n0.505975 0.987607 0.150861 Sn\n0.994025 0.012393 0.650861 Sn\n0.005975 0.512393 0.849139 Sn\n0.494025 0.487607 0.349139 Sn\n0.505718 0.613053 0.454903 Se\n0.994282 0.386947 0.954903 Se\n0.005718 0.886947 0.545097 Se\n0.494282 0.113053 0.045097 Se\n0.968671 0.615380 0.450882 Se\n0.531329 0.384620 0.950882 Se\n0.468671 0.884620 0.549118 Se\n0.031329 0.115380 0.049118 Se\n0.769366 0.884549 0.155148 Se\n0.730634 0.115451 0.655148 Se\n0.269366 0.615451 0.844852 Se\n0.230634 0.384549 0.344852 Se\n0.748774 0.618896 0.851931 Se\n0.751226 0.381104 0.351931 Se\n0.248774 0.881104 0.148069 Se\n0.251226 0.118896 0.648069 Se\n0.507127 0.608733 0.241140 Se\n0.992873 0.391267 0.741140 Se\n0.007127 0.891267 0.758860 Se\n0.492873 0.108733 0.258860 Se\n0.971966 0.603747 0.236819 Se\n0.528034 0.396253 0.736819 Se\n0.471966 0.896253 0.763181 Se\n0.028034 0.103747 0.263181 Se\n0.741193 0.119565 0.447865 Se\n0.758807 0.880435 0.947865 Se\n0.241193 0.380435 0.552135 Se\n0.258807 0.619565 0.052135 Se\n0.741317 0.864931 0.357009 Se\n0.758683 0.135069 0.857009 Se\n0.241317 0.635069 0.642991 Se\n0.258683 0.364931 0.142991 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Cs",
"Zn",
"Sn",
"Se"
],
"chemical_system": "Cs-Se-Sn-Zn",
"density": 4.2503068889283195,
"density_atomic": 0.02716718158610501,
"volume": 2061.3106229849727,
"volume_molar": 22.16696914589071,
"formula_full": "Cs8 Zn4 Sn12 Se32",
"formula_reduced": "Cs2ZnSn3Se8",
"formula_anonymous": "AB2C3D8",
"energy": -225.02055138,
"energy_per_atom": -4.018224131785714,
"energy_above_hull": null,
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"band_gap": 1.2553000000000003,
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"updated_at": "2021-11-28T01:34:30.814000Z",
"spacegroup": 19
},
{
"id": "mp-1076196",
"created_at": "2022-09-04T14:39:07.513416Z",
"structure_string": "Ba4 Sr28 Ti24 Mn8 O80\n1.0\n-0.000817 0.007509 11.293801\n11.392560 -0.005161 -0.000865\n-5.703096 15.994837 -5.636883\nBa Sr Ti Mn O\n4 28 24 8 80\ndirect\n0.310403 0.060585 0.122093 Ba\n0.310698 0.562613 0.118889 Ba\n0.811089 0.063767 0.122496 Ba\n0.062501 0.806546 0.121626 Ba\n0.301920 0.057863 0.604967 Sr\n0.306517 0.561640 0.608690 Sr\n0.804544 0.061664 0.608336 Sr\n0.808774 0.559378 0.112757 Sr\n0.805102 0.561575 0.609753 Sr\n0.196668 0.442600 0.388623 Sr\n0.194675 0.439566 0.889464 Sr\n0.191423 0.932999 0.382553 Sr\n0.195901 0.938801 0.889737 Sr\n0.695911 0.441960 0.388004 Sr\n0.695205 0.437623 0.887333 Sr\n0.698823 0.934265 0.386163 Sr\n0.698748 0.937113 0.893817 Sr\n0.060085 0.305346 0.112205 Sr\n0.057079 0.297486 0.609139 Sr\n0.055912 0.800542 0.609296 Sr\n0.555047 0.305877 0.113602 Sr\n0.556475 0.298301 0.609263 Sr\n0.558095 0.797396 0.112029 Sr\n0.554553 0.792066 0.604227 Sr\n0.440753 0.196675 0.385733 Sr\n0.444578 0.201960 0.890268 Sr\n0.446523 0.692716 0.385270 Sr\n0.445921 0.699801 0.889413 Sr\n0.947923 0.201074 0.388386 Sr\n0.944313 0.203756 0.888085 Sr\n0.945908 0.697888 0.388537 Sr\n0.945826 0.699109 0.890516 Sr\n0.997556 0.997970 0.992767 Ti\n0.002925 0.000250 0.500491 Ti\n0.999058 0.497313 0.996803 Ti\n0.005672 0.503500 0.505559 Ti\n0.498722 0.997313 0.992749 Ti\n0.498887 0.993355 0.489949 Ti\n0.501274 0.496466 0.994863 Ti\n0.503475 0.498765 0.501523 Ti\n0.249882 0.248486 0.996570 Ti\n0.253497 0.251802 0.502607 Ti\n0.252027 0.749160 0.997804 Ti\n0.253041 0.749673 0.500549 Ti\n0.755957 0.254513 0.006706 Ti\n0.756092 0.252826 0.503548 Ti\n0.751062 0.747572 0.998503 Ti\n0.754083 0.750392 0.501372 Ti\n0.120713 0.107861 0.255537 Ti\n0.115610 0.606781 0.251096 Ti\n0.620304 0.102839 0.254254 Ti\n0.602635 0.084399 0.748778 Ti\n0.622308 0.608568 0.251108 Ti\n0.366530 0.393777 0.251943 Ti\n0.866131 0.401125 0.252862 Ti\n0.867991 0.881136 0.251863 Ti\n0.105497 0.093993 0.748734 Mn\n0.107454 0.592889 0.750395 Mn\n0.606266 0.593195 0.749395 Mn\n0.354763 0.408719 0.748500 Mn\n0.374792 0.875368 0.249616 Mn\n0.355258 0.898621 0.747778 Mn\n0.857288 0.409806 0.749219 Mn\n0.857281 0.906689 0.747889 Mn\n0.122577 0.118530 0.487553 O\n0.121464 0.123673 0.993621 O\n0.124252 0.621755 0.492342 O\n0.124866 0.624347 0.994807 O\n0.624452 0.121047 0.491501 O\n0.623308 0.124095 0.994521 O\n0.622001 0.619572 0.489196 O\n0.624936 0.622236 0.995457 O\n0.127597 0.374506 0.004289 O\n0.129786 0.376772 0.505180 O\n0.126843 0.878557 0.002904 O\n0.129169 0.875167 0.502539 O\n0.629508 0.375249 0.003790 O\n0.628850 0.373515 0.501308 O\n0.628569 0.878386 0.007850 O\n0.631141 0.879193 0.508577 O\n0.374271 0.118011 0.491082 O\n0.376158 0.122200 0.995106 O\n0.374529 0.619919 0.491446 O\n0.376518 0.621105 0.993300 O\n0.873119 0.119791 0.489646 O\n0.873758 0.123669 0.994161 O\n0.875107 0.621106 0.493288 O\n0.872561 0.620518 0.995101 O\n0.382394 0.376623 0.005421 O\n0.380365 0.378109 0.505967 O\n0.383551 0.880407 0.004098 O\n0.382335 0.880219 0.506650 O\n0.877042 0.376411 0.002315 O\n0.881063 0.379304 0.504693 O\n0.880017 0.880878 0.006645 O\n0.880036 0.879147 0.506813 O\n0.068653 0.095183 0.140415 O\n0.073228 0.079218 0.623340 O\n0.060189 0.568155 0.130233 O\n0.071517 0.580332 0.624819 O\n0.573917 0.097864 0.141777 O\n0.586694 0.097385 0.645770 O\n0.574017 0.576534 0.132599 O\n0.571656 0.578642 0.623430 O\n0.431488 0.415261 0.369648 O\n0.445079 0.418116 0.872169 O\n0.447613 0.915621 0.377112 O\n0.447251 0.922626 0.872632 O\n0.938139 0.420331 0.368476 O\n0.945776 0.422041 0.872771 O\n0.933001 0.912566 0.370868 O\n0.936238 0.920822 0.871851 O\n0.315971 0.307054 0.131516 O\n0.317534 0.291797 0.623285 O\n0.322738 0.805772 0.121164 O\n0.320473 0.795821 0.624102 O\n0.818156 0.312717 0.130772 O\n0.820401 0.297133 0.622475 O\n0.813801 0.798515 0.131355 O\n0.815541 0.793467 0.625749 O\n0.186175 0.212539 0.370733 O\n0.197025 0.202657 0.873495 O\n0.189028 0.697138 0.371134 O\n0.197352 0.705106 0.873803 O\n0.699228 0.209238 0.365751 O\n0.686222 0.197131 0.853641 O\n0.692173 0.701405 0.372353 O\n0.693632 0.705317 0.874873 O\n0.480384 0.040506 0.261899 O\n0.439302 0.067280 0.747257 O\n0.480104 0.520389 0.257881 O\n0.422851 0.576865 0.748280 O\n0.981290 0.021660 0.259386 O\n0.922973 0.074116 0.748036 O\n0.962514 0.537724 0.252364 O\n0.924407 0.578430 0.749252 O\n0.213498 0.468743 0.251352 O\n0.172558 0.422459 0.748727 O\n0.232036 0.993773 0.259947 O\n0.177208 0.926874 0.749305 O\n0.710548 0.456761 0.251746 O\n0.674675 0.426315 0.747989 O\n0.718236 0.970346 0.250103 O\n0.665442 0.934568 0.748597 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.736780812246987,
"density_atomic": 0.06996641257009115,
"volume": 2058.130390146033,
"volume_molar": 8.607188133259115,
"formula_full": "Ba4 Sr28 Ti24 Mn8 O80",
"formula_reduced": "BaSr7Ti6Mn2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1169.73757102,
"energy_per_atom": -8.123177576527777,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:29.968000Z",
"spacegroup": 1
},
{
"id": "mp-8177",
"created_at": "2022-09-04T14:39:07.527965Z",
"structure_string": "Hg1 F2\n1.0\n0.000000 2.826404 2.826404\n2.826404 0.000000 2.826404\n2.826404 2.826404 0.000000\nHg F\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n",
"nsites": 3,
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"elements": [
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"density": 8.773296534472575,
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"volume": 45.15779345264638,
"volume_molar": 9.064886286094763,
"formula_full": "Hg1 F2",
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"energy": -9.2472201,
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"updated_at": "2021-11-28T01:34:29.713000Z",
"spacegroup": 225
},
{
"id": "mp-1183653",
"created_at": "2022-09-04T14:39:07.840376Z",
"structure_string": "Cd6 Os2\n1.0\n2.990935 -5.180451 0.000000\n2.990935 5.180451 0.000000\n0.000000 0.000000 4.859414\nCd Os\n6 2\ndirect\n0.827480 0.172520 0.750000 Cd\n0.345041 0.172520 0.750000 Cd\n0.827480 0.654959 0.750000 Cd\n0.172520 0.827480 0.250000 Cd\n0.654959 0.827480 0.250000 Cd\n0.172520 0.345041 0.250000 Cd\n0.666667 0.333333 0.250000 Os\n0.333333 0.666667 0.750000 Os\n",
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"formula_full": "Cd6 Os2",
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},
{
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{
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}