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{
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"results": [
{
"id": "mp-1110768",
"created_at": "2022-09-04T14:44:21.108689Z",
"structure_string": "Rb2 Na1 Sb1 I6\n1.0\n0.000000 6.170131 6.170131\n6.170131 0.000000 6.170131\n6.170131 6.170131 0.000000\nRb Na Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754974 0.245026 0.245026 I\n0.245026 0.245026 0.754974 I\n0.245026 0.754974 0.754974 I\n0.245026 0.754974 0.245026 I\n0.754974 0.245026 0.754974 I\n0.754974 0.754974 0.245026 I\n",
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{
"id": "mp-557416",
"created_at": "2022-09-04T14:44:20.209400Z",
"structure_string": "Sb8 Mo4 O24\n1.0\n-7.665090 0.000000 0.000000\n-0.812807 -7.656304 0.000000\n3.497764 3.219344 9.183814\nSb Mo O\n8 4 24\ndirect\n0.443334 0.375234 0.673812 Sb\n0.075545 0.130618 0.336806 Sb\n0.121200 0.577156 0.338124 Sb\n0.631922 0.056424 0.329114 Sb\n0.924455 0.869382 0.663194 Sb\n0.556666 0.624766 0.326188 Sb\n0.878800 0.422844 0.661876 Sb\n0.368078 0.943576 0.670886 Sb\n0.771053 0.276360 0.001696 Mo\n0.273966 0.227142 0.014145 Mo\n0.726034 0.772858 0.985855 Mo\n0.228947 0.723640 0.998304 Mo\n0.736501 0.581342 0.811816 O\n0.112533 0.809467 0.556853 O\n0.582797 0.223505 0.810594 O\n0.221450 0.099615 0.810112 O\n0.625614 0.294095 0.562259 O\n0.030608 0.745194 0.058423 O\n0.750351 0.969055 0.936427 O\n0.887467 0.190533 0.443147 O\n0.301216 0.126005 0.560675 O\n0.195873 0.388328 0.441778 O\n0.254904 0.477649 0.942186 O\n0.417203 0.776495 0.189406 O\n0.520998 0.242755 0.058917 O\n0.249649 0.030945 0.063573 O\n0.263499 0.418658 0.188184 O\n0.698784 0.873995 0.439325 O\n0.804127 0.611672 0.558222 O\n0.778550 0.900385 0.189888 O\n0.374386 0.705905 0.437741 O\n0.969392 0.254806 0.941577 O\n0.745096 0.522351 0.057814 O\n0.479002 0.757245 0.941083 O\n0.100447 0.737217 0.811389 O\n0.899553 0.262783 0.188611 O\n",
"nsites": 36,
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"elements": [
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"density": 5.366538626812933,
"density_atomic": 0.066794852284251,
"volume": 538.963689099858,
"volume_molar": 9.015875556356175,
"formula_full": "Sb8 Mo4 O24",
"formula_reduced": "Sb2MoO6",
"formula_anonymous": "AB2C6",
"energy": -261.83614246,
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"updated_at": "2021-11-28T01:36:19.884000Z",
"spacegroup": 2
},
{
"id": "mp-558178",
"created_at": "2022-09-04T14:44:20.219942Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n6.459186 0.000000 0.000000\n-0.986544 7.534064 0.000000\n-1.690464 -3.541633 6.356786\nK C Br N O\n2 2 2 4 8\ndirect\n0.332194 0.278102 0.126602 K\n0.667806 0.721898 0.873398 K\n0.960837 0.250058 0.535510 C\n0.039163 0.749942 0.464490 C\n0.812411 0.208367 0.707044 Br\n0.187589 0.791633 0.292956 Br\n0.843518 0.172888 0.324359 N\n0.156482 0.827112 0.675641 N\n0.181520 0.359404 0.626079 N\n0.818480 0.640596 0.373921 N\n0.717923 0.581573 0.472543 O\n0.721404 0.596592 0.186211 O\n0.359773 0.915477 0.736903 O\n0.640227 0.084523 0.263097 O\n0.282077 0.418427 0.527457 O\n0.935112 0.183430 0.195252 O\n0.278596 0.403408 0.813789 O\n0.064888 0.816570 0.804748 O\n",
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"elements": [
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],
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"density": 2.3943410245683547,
"density_atomic": 0.05818724807257762,
"volume": 309.34612988654135,
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"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
"energy": -110.86974342,
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"spacegroup": 2
},
{
"id": "mp-1177808",
"created_at": "2022-09-04T14:44:20.223577Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n3.017721 0.000000 0.000000\n0.000000 8.920588 0.000000\n0.000000 2.961590 8.551557\nLi V O F\n8 4 8 4\ndirect\n0.000000 0.255102 0.902343 Li\n0.000000 0.717995 0.419727 Li\n0.000000 0.275169 0.591019 Li\n0.000000 0.746914 0.095890 Li\n0.500000 0.498358 0.632642 Li\n0.500000 0.001652 0.844224 Li\n0.500000 0.501560 0.366517 Li\n0.500000 0.999109 0.142596 Li\n0.000000 0.260892 0.245820 V\n0.000000 0.746320 0.750190 V\n0.500000 0.999853 0.519501 V\n0.500000 0.501914 0.997568 V\n0.000000 0.506764 0.843933 O\n0.000000 0.995478 0.662954 O\n0.000000 0.496224 0.152243 O\n0.000000 0.496320 0.499234 O\n0.500000 0.252168 0.092838 O\n0.500000 0.230449 0.401678 O\n0.500000 0.746611 0.906719 O\n0.500000 0.766179 0.588430 O\n0.000000 0.999459 0.340969 F\n0.000000 0.000341 0.001587 F\n0.500000 0.237804 0.760215 F\n0.500000 0.767366 0.241165 F\n",
"nsites": 24,
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"elements": [
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"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.341777452618849,
"density_atomic": 0.10425418077699734,
"volume": 230.2065952763725,
"volume_molar": 5.776402169311109,
"formula_full": "Li8 V4 O8 F4",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy": -161.49557141,
"energy_per_atom": -6.728982142083333,
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"updated_at": "2021-11-28T01:36:34.831000Z",
"spacegroup": 6
},
{
"id": "mp-1175066",
"created_at": "2022-09-04T14:44:20.230951Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.021636 0.000000 0.000000\n-1.047910 7.739181 0.000000\n-0.282750 -3.781524 9.352457\nLi Mn Co O\n7 2 3 12\ndirect\n0.164736 0.332310 0.912651 Li\n0.834516 0.665543 0.579818 Li\n0.496319 0.997983 0.256939 Li\n0.836828 0.667697 0.085841 Li\n0.502540 0.001707 0.743182 Li\n0.164544 0.335344 0.421912 Li\n0.000475 0.001015 0.500231 Li\n0.991572 0.997633 0.998439 Mn\n0.671466 0.338187 0.170695 Mn\n0.659285 0.318129 0.661168 Co\n0.349193 0.683622 0.341026 Co\n0.325553 0.660653 0.827649 Co\n0.614153 0.169963 0.969396 O\n0.278501 0.496607 0.635488 O\n0.939714 0.821823 0.296334 O\n0.282628 0.508804 0.142687 O\n0.898479 0.831099 0.797876 O\n0.597369 0.187306 0.478490 O\n0.759151 0.492560 0.856918 O\n0.403527 0.815390 0.522925 O\n0.051950 0.165109 0.201823 O\n0.376180 0.825796 0.027637 O\n0.070946 0.178849 0.703902 O\n0.730375 0.506874 0.366970 O\n",
"nsites": 24,
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"elements": [
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"Co",
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],
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"density": 4.003200346316719,
"density_atomic": 0.10973580949992952,
"volume": 218.7070939684043,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -156.32261711,
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},
{
"id": "mp-1227646",
"created_at": "2022-09-04T14:44:20.233546Z",
"structure_string": "Be4 B2 H6 O10\n1.0\n10.841020 0.000000 0.000000\n0.000000 4.434849 0.000000\n0.000000 2.213114 3.867530\nBe B H O\n4 2 6 10\ndirect\n0.799876 0.013212 0.990982 Be\n0.299876 0.986788 0.009018 Be\n0.697243 0.350287 0.315033 Be\n0.197243 0.649713 0.684967 Be\n0.750931 0.678948 0.655332 B\n0.250931 0.321052 0.344668 B\n0.994962 0.875326 0.910505 H\n0.995545 0.263047 0.892677 H\n0.494962 0.124674 0.089495 H\n0.495545 0.736953 0.107323 H\n0.510047 0.241490 0.501455 H\n0.010047 0.758510 0.498545 H\n0.749962 0.986821 0.347975 O\n0.755742 0.678274 0.965548 O\n0.747565 0.367136 0.657272 O\n0.249962 0.013179 0.652025 O\n0.255742 0.321726 0.034452 O\n0.247565 0.632864 0.342728 O\n0.548216 0.370870 0.272069 O\n0.048216 0.629130 0.727931 O\n0.954690 0.015158 0.006350 O\n0.454690 0.984842 0.993650 O\n",
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"formula_full": "Be4 B2 H6 O10",
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"energy": -149.34937689,
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{
"id": "mp-1226546",
"created_at": "2022-09-04T14:44:20.234064Z",
"structure_string": "Ce1 U1 O4\n1.0\n6.350489 -1.932330 0.000000\n6.350489 1.932330 0.000000\n5.762518 0.000000 3.294843\nCe U O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 U\n0.619410 0.619410 0.619410 O\n0.129690 0.129690 0.129690 O\n0.870310 0.870310 0.870310 O\n0.380590 0.380590 0.380590 O\n",
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"formula_full": "Ce1 U1 O4",
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"spacegroup": 166
},
{
"id": "mp-1215639",
"created_at": "2022-09-04T14:44:20.242746Z",
"structure_string": "Zr2 Ga3 Cu1\n1.0\n2.083819 4.974606 0.000000\n-2.083819 4.974606 0.000000\n0.000000 4.329957 4.965855\nZr Ga Cu\n2 3 1\ndirect\n0.539773 0.539773 0.203283 Zr\n0.457419 0.457419 0.789762 Zr\n0.849869 0.849869 0.615901 Ga\n0.825900 0.825900 0.209244 Ga\n0.160139 0.160139 0.794874 Ga\n0.166899 0.166899 0.386936 Cu\n",
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],
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"volume": 102.95387867335356,
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"formula_full": "Zr2 Ga3 Cu1",
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"energy": -33.42650085,
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{
"id": "mp-1226154",
"created_at": "2022-09-04T14:44:20.259960Z",
"structure_string": "Fe8 Cu3 Te12 Cl10 O32\n1.0\n5.117305 0.000000 0.000000\n0.000000 10.215512 0.000000\n0.000000 0.000000 21.166453\nFe Cu Te Cl O\n8 3 12 10 32\ndirect\n0.247625 0.328875 0.271506 Fe\n0.247625 0.328875 0.728494 Fe\n0.247625 0.671125 0.271506 Fe\n0.247625 0.671125 0.728494 Fe\n0.757175 0.175285 0.227805 Fe\n0.757175 0.175285 0.772195 Fe\n0.757175 0.824715 0.227805 Fe\n0.757175 0.824715 0.772195 Fe\n0.069030 0.000000 0.500000 Cu\n0.907852 0.500000 0.000000 Cu\n0.555831 0.000000 0.500000 Cu\n0.296258 0.000000 0.311520 Te\n0.296258 0.000000 0.688480 Te\n0.702554 0.500000 0.184981 Te\n0.702554 0.500000 0.815019 Te\n0.747950 0.326403 0.387190 Te\n0.747950 0.326403 0.612810 Te\n0.747950 0.673597 0.387190 Te\n0.747950 0.673597 0.612810 Te\n0.250475 0.174199 0.110915 Te\n0.250475 0.174199 0.889085 Te\n0.250475 0.825801 0.110915 Te\n0.250475 0.825801 0.889085 Te\n0.916054 0.500000 0.500000 Cl\n0.085129 0.000000 0.000000 Cl\n0.316417 0.810066 0.500000 Cl\n0.316417 0.189934 0.500000 Cl\n0.723515 0.698274 0.000000 Cl\n0.723515 0.301726 0.000000 Cl\n0.825230 0.000000 0.407161 Cl\n0.825230 0.000000 0.592839 Cl\n0.151992 0.500000 0.094162 Cl\n0.151992 0.500000 0.905838 Cl\n0.580180 0.243734 0.313532 O\n0.580180 0.243734 0.686468 O\n0.580180 0.756266 0.313532 O\n0.580180 0.756266 0.686468 O\n0.428472 0.248586 0.185057 O\n0.428472 0.248586 0.814943 O\n0.428472 0.751414 0.185057 O\n0.428472 0.751414 0.814943 O\n0.604919 0.500000 0.366610 O\n0.604919 0.500000 0.633390 O\n0.392538 0.000000 0.130363 O\n0.392538 0.000000 0.869637 O\n0.589118 0.000000 0.251391 O\n0.589118 0.000000 0.748609 O\n0.410991 0.500000 0.246107 O\n0.410991 0.500000 0.753893 O\n0.095210 0.135125 0.273133 O\n0.095210 0.135125 0.726867 O\n0.095210 0.864875 0.273133 O\n0.095210 0.864875 0.726867 O\n0.894320 0.363947 0.225985 O\n0.894320 0.363947 0.774015 O\n0.894320 0.636053 0.225985 O\n0.894320 0.636053 0.774015 O\n0.084061 0.349168 0.356213 O\n0.084061 0.349168 0.643787 O\n0.084061 0.650832 0.356213 O\n0.084061 0.650832 0.643787 O\n0.918791 0.147707 0.145636 O\n0.918791 0.147707 0.854364 O\n0.918791 0.852293 0.145636 O\n0.918791 0.852293 0.854364 O\n",
"nsites": 65,
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"elements": [
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"density": 4.554847427290833,
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"volume": 1106.4951821622544,
"volume_molar": 10.251491903450674,
"formula_full": "Fe8 Cu3 Te12 Cl10 O32",
"formula_reduced": "Fe8Cu3Te12(Cl5O16)2",
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"energy": -387.10310586,
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"spacegroup": 25
},
{
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},
{
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"updated_at": "2021-11-28T01:36:32.062000Z",
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},
{
"id": "mp-1178156",
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"structure_string": "K4 As2 P2 C2 O14\n1.0\n6.847014 0.000000 0.000000\n0.000000 6.042719 0.000000\n0.000000 1.393895 9.786347\nK As P C O\n4 2 2 2 14\ndirect\n0.012825 0.255605 0.767071 K\n0.487175 0.255605 0.767071 K\n0.512825 0.744395 0.232929 K\n0.987175 0.744395 0.232929 K\n0.750000 0.824436 0.633026 As\n0.250000 0.175564 0.366974 As\n0.250000 0.751198 0.587741 P\n0.750000 0.248802 0.412259 P\n0.750000 0.708900 0.898682 C\n0.250000 0.291100 0.101318 C\n0.250000 0.275095 0.976889 O\n0.750000 0.907348 0.808508 O\n0.750000 0.533751 0.839785 O\n0.066396 0.842370 0.655667 O\n0.433604 0.842370 0.655667 O\n0.750000 0.135183 0.572198 O\n0.250000 0.501319 0.586998 O\n0.750000 0.498681 0.413002 O\n0.250000 0.864817 0.427802 O\n0.566396 0.157630 0.344333 O\n0.933604 0.157630 0.344333 O\n0.250000 0.466249 0.160215 O\n0.250000 0.092652 0.191492 O\n0.750000 0.724905 0.023111 O\n",
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]
}