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{
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"results": [
{
"id": "mp-1196843",
"created_at": "2022-09-04T14:42:22.699163Z",
"structure_string": "Cr4 Sb8 H48 C32 O20\n1.0\n0.000000 -8.616886 0.000000\n-9.766795 4.308443 0.000000\n5.674023 0.000000 -18.739314\nCr Sb H C O\n4 8 48 32 20\ndirect\n0.640093 0.285093 0.371301 Cr\n0.355000 0.714907 0.128699 Cr\n0.359907 0.714907 0.628699 Cr\n0.645000 0.285093 0.871301 Cr\n0.892375 0.547413 0.401847 Sb\n0.344962 0.452587 0.098153 Sb\n0.107625 0.452587 0.598153 Sb\n0.655038 0.547413 0.901847 Sb\n0.846673 0.196276 0.425769 Sb\n0.650397 0.803724 0.074231 Sb\n0.153327 0.803724 0.574231 Sb\n0.349603 0.196276 0.925769 Sb\n0.122584 0.524614 0.310913 H\n0.597970 0.475386 0.189087 H\n0.877416 0.475386 0.689087 H\n0.402030 0.524614 0.810913 H\n0.220326 0.691516 0.378772 H\n0.528811 0.308484 0.121228 H\n0.779674 0.308484 0.621228 H\n0.471189 0.691516 0.878772 H\n0.196182 0.529256 0.397955 H\n0.666927 0.470744 0.102045 H\n0.803818 0.470744 0.602045 H\n0.333073 0.529256 0.897955 H\n0.979335 0.797848 0.369387 H\n0.181487 0.202152 0.130613 H\n0.020665 0.202152 0.630613 H\n0.818513 0.797848 0.869387 H\n0.799241 0.660688 0.308904 H\n0.138553 0.339312 0.191096 H\n0.200759 0.339312 0.691096 H\n0.861447 0.660688 0.808904 H\n0.768650 0.740452 0.397850 H\n0.028198 0.259548 0.102150 H\n0.231350 0.259548 0.602150 H\n0.971802 0.740452 0.897850 H\n0.094381 0.101750 0.391161 H\n0.992632 0.898250 0.108839 H\n0.905619 0.898250 0.608839 H\n0.007368 0.101750 0.891161 H\n0.922493 0.014028 0.319489 H\n0.908464 0.985972 0.180511 H\n0.077507 0.985972 0.680511 H\n0.091536 0.014028 0.819489 H\n0.074207 0.193695 0.329749 H\n0.880512 0.806305 0.170251 H\n0.925793 0.806305 0.670251 H\n0.119488 0.193695 0.829749 H\n0.711509 0.079398 0.532079 H\n0.632110 0.920602 0.967921 H\n0.288491 0.920602 0.467921 H\n0.367890 0.079398 0.032079 H\n0.639892 0.944028 0.447711 H\n0.695864 0.055972 0.052289 H\n0.360108 0.055972 0.552289 H\n0.304136 0.944028 0.947711 H\n0.849383 0.000167 0.491671 H\n0.849215 0.999833 0.008329 H\n0.150617 0.999833 0.508329 H\n0.150785 0.000167 0.991671 H\n0.556025 0.328186 0.460101 C\n0.227839 0.671814 0.039899 C\n0.443975 0.671814 0.539899 C\n0.772161 0.328186 0.960101 C\n0.715805 0.233024 0.281774 C\n0.482780 0.766976 0.218226 C\n0.284195 0.766976 0.718226 C\n0.517220 0.233024 0.781774 C\n0.500338 0.346963 0.329525 C\n0.153376 0.653037 0.170475 C\n0.499662 0.653037 0.670475 C\n0.846624 0.346963 0.829525 C\n0.460931 0.103159 0.349555 C\n0.357772 0.896841 0.150445 C\n0.539069 0.896841 0.650445 C\n0.642228 0.103159 0.849555 C\n0.139292 0.577242 0.368397 C\n0.562049 0.422758 0.131603 C\n0.860708 0.422758 0.631603 C\n0.437951 0.577242 0.868397 C\n0.855821 0.707409 0.364915 C\n0.148412 0.292591 0.135085 C\n0.144179 0.292591 0.635085 C\n0.851588 0.707409 0.864915 C\n0.003794 0.116283 0.358235 C\n0.887510 0.883717 0.141765 C\n0.996206 0.883717 0.641765 C\n0.112490 0.116283 0.858235 C\n0.750656 0.035125 0.481415 C\n0.715531 0.964875 0.018585 C\n0.249344 0.964875 0.518585 C\n0.284469 0.035125 0.981415 C\n0.493454 0.348123 0.512554 O\n0.145331 0.651877 0.987446 O\n0.506546 0.651877 0.487446 O\n0.854669 0.348123 0.012554 O\n0.754944 0.195516 0.225202 O\n0.559428 0.804484 0.274798 O\n0.245056 0.804484 0.774798 O\n0.440572 0.195516 0.725202 O\n0.409855 0.382195 0.302240 O\n0.027660 0.617805 0.197760 O\n0.590145 0.617805 0.697760 O\n0.972340 0.382195 0.802240 O\n0.343700 0.991723 0.336844 O\n0.351976 0.008277 0.163156 O\n0.656300 0.008277 0.663156 O\n0.648024 0.991723 0.836844 O\n0.956597 0.654431 0.504569 O\n0.302166 0.345569 0.995431 O\n0.043403 0.345569 0.495431 O\n0.697834 0.654431 0.004569 O\n",
"nsites": 112,
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"elements": [
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"Sb",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-O-Sb",
"density": 2.03715307164544,
"density_atomic": 0.07101693335896667,
"volume": 1577.088656220591,
"volume_molar": 8.479865963178257,
"formula_full": "Cr4 Sb8 H48 C32 O20",
"formula_reduced": "CrSb2H12C8O5",
"formula_anonymous": "AB2C5D8E12",
"energy": -676.5713914,
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"band_gap": 2.685,
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"updated_at": "2021-11-28T01:35:42.685000Z",
"spacegroup": 15
},
{
"id": "mp-1077745",
"created_at": "2022-09-04T14:42:22.717711Z",
"structure_string": "Fe4 Ni2\n1.0\n0.000000 3.264143 3.264143\n3.264143 0.000000 3.264143\n3.264143 3.264143 0.000000\nFe Ni\n4 2\ndirect\n0.625000 0.625000 0.125000 Fe\n0.625000 0.125000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.625000 0.625000 Fe\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Ni\n",
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"elements": [
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"density": 8.135211492055339,
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"volume": 69.55646875964705,
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"formula_full": "Fe4 Ni2",
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"updated_at": "2021-11-28T01:35:44.469000Z",
"spacegroup": 227
},
{
"id": "mp-1106144",
"created_at": "2022-09-04T14:42:22.758829Z",
"structure_string": "Ce14 Rh6\n1.0\n0.000000 0.000000 -6.137048\n-4.906683 -8.500478 0.000000\n-4.906683 8.500478 0.000000\nCe Rh\n14 6\ndirect\n0.441552 0.333246 0.666754 Ce\n0.941552 0.666754 0.333246 Ce\n0.245678 0.128445 0.871555 Ce\n0.245557 0.743153 0.871632 Ce\n0.245557 0.128368 0.256847 Ce\n0.745678 0.871555 0.128445 Ce\n0.745557 0.256847 0.128368 Ce\n0.745557 0.871632 0.743153 Ce\n0.457888 0.538590 0.461410 Ce\n0.458190 0.922983 0.461516 Ce\n0.458190 0.538484 0.077017 Ce\n0.957888 0.461410 0.538590 Ce\n0.958190 0.077017 0.538484 Ce\n0.958190 0.461516 0.922983 Ce\n0.202018 0.814087 0.185913 Rh\n0.202185 0.371899 0.186011 Rh\n0.202185 0.813989 0.628101 Rh\n0.702018 0.185913 0.814087 Rh\n0.702185 0.628101 0.813989 Rh\n0.702185 0.186011 0.371899 Rh\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ce-Rh",
"density": 8.3654474170669,
"density_atomic": 0.03906691622819102,
"volume": 511.9421221572597,
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"formula_full": "Ce14 Rh6",
"formula_reduced": "Ce7Rh3",
"formula_anonymous": "A3B7",
"energy": -136.32221039,
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"updated_at": "2021-11-28T01:35:37.745000Z",
"spacegroup": 186
},
{
"id": "mp-1187395",
"created_at": "2022-09-04T14:42:22.786205Z",
"structure_string": "Tc3 Mo1\n1.0\n3.914319 0.000000 0.000000\n0.000000 3.914319 0.000000\n0.000000 0.000000 3.914319\nTc Mo\n3 1\ndirect\n0.000000 0.500000 0.500000 Tc\n0.500000 0.000000 0.500000 Tc\n0.500000 0.500000 0.000000 Tc\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Mo-Tc",
"density": 10.796381868720825,
"density_atomic": 0.06669470311803585,
"volume": 59.974777800882116,
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"formula_full": "Tc3 Mo1",
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"updated_at": "2021-11-28T01:35:43.627000Z",
"spacegroup": 221
},
{
"id": "mp-1640196",
"created_at": "2022-09-04T14:42:22.671609Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.836230 -0.080676 1.379396\n-0.429713 5.849584 1.315657\n-5.478475 -5.651939 10.231146\nLi Mn O\n14 10 24\ndirect\n0.332995 0.333382 0.166453 Li\n0.833689 0.833246 0.666853 Li\n0.333376 0.833383 0.166530 Li\n0.832981 0.333708 0.667100 Li\n0.833297 0.333275 0.166585 Li\n0.333956 0.833023 0.666882 Li\n0.145023 0.189615 0.334165 Li\n0.643467 0.684555 0.825384 Li\n0.521330 0.476332 0.999095 Li\n0.023890 0.981080 0.508280 Li\n0.500779 0.003852 0.003364 Li\n0.003872 0.508841 0.506210 Li\n0.165932 0.662342 0.329770 Li\n0.662456 0.157336 0.827254 Li\n0.333267 0.333465 0.666639 Mn\n0.833407 0.833454 0.166690 Mn\n0.988899 0.004642 0.000186 Mn\n0.490164 0.507758 0.500405 Mn\n0.677670 0.662319 0.333053 Mn\n0.176364 0.158845 0.832728 Mn\n0.999045 0.498777 0.000901 Mn\n0.496699 0.001253 0.501749 Mn\n0.667720 0.168058 0.332411 Mn\n0.170024 0.665516 0.831708 Mn\n0.704378 0.257923 0.491705 O\n0.206959 0.759151 0.994772 O\n0.459574 0.907860 0.338532 O\n0.962114 0.408852 0.841616 O\n0.065519 0.066070 0.160575 O\n0.564694 0.565767 0.659348 O\n0.601206 0.600970 0.172646 O\n0.102094 0.100889 0.673875 O\n0.883952 0.422500 0.333660 O\n0.382828 0.917670 0.834830 O\n0.283744 0.749020 0.498557 O\n0.782605 0.244344 0.999560 O\n0.055771 0.603615 0.157751 O\n0.560093 0.103799 0.659620 O\n0.610973 0.063181 0.175539 O\n0.106725 0.563028 0.673873 O\n0.912289 0.889850 0.324664 O\n0.432676 0.415146 0.826259 O\n0.754552 0.777094 0.008587 O\n0.233870 0.251496 0.507181 O\n0.761427 0.750141 0.489898 O\n0.237154 0.224467 0.999099 O\n0.429469 0.442578 0.334163 O\n0.905027 0.916528 0.843288 O\n",
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"formula_full": "Li14 Mn10 O24",
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{
"id": "mp-1219475",
"created_at": "2022-09-04T14:42:22.673879Z",
"structure_string": "Sb2 Te2 Se1\n1.0\n10.351594 -2.127047 0.000000\n10.351594 2.127047 0.000000\n9.914528 0.000000 3.658136\nSb Te Se\n2 2 1\ndirect\n0.397708 0.397708 0.397708 Sb\n0.598911 0.598911 0.598911 Sb\n0.788104 0.788104 0.788104 Te\n0.997473 0.997473 0.997473 Te\n0.217803 0.217803 0.217803 Se\n",
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"spacegroup": 160
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{
"id": "mp-1222888",
"created_at": "2022-09-04T14:42:22.680159Z",
"structure_string": "La1 Cu1 Si1\n1.0\n2.093057 -3.625281 0.000000\n2.093057 3.625281 0.000000\n0.000000 0.000000 4.220836\nLa Cu Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 La\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.500000 Si\n",
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{
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"structure_string": "Pt4 I12\n1.0\n6.170223 3.547114 0.000000\n-6.170223 3.547114 0.000000\n0.000000 2.671678 13.297955\nPt I\n4 12\ndirect\n0.903284 0.096716 0.250000 Pt\n0.096716 0.903284 0.750000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.191456 0.069915 0.358685 I\n0.930085 0.808544 0.141315 I\n0.808544 0.930085 0.641315 I\n0.069915 0.191456 0.858685 I\n0.161002 0.653481 0.620188 I\n0.346519 0.838998 0.879812 I\n0.838998 0.346519 0.379812 I\n0.653481 0.161002 0.120188 I\n0.760350 0.555651 0.876312 I\n0.444349 0.239650 0.623688 I\n0.239650 0.444349 0.123688 I\n0.555651 0.760349 0.376312 I\n",
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{
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"structure_string": "Ba3 Er1\n1.0\n-2.937784 2.937784 5.902493\n2.937784 -2.937784 5.902493\n2.937784 2.937784 -5.902493\nBa Er\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Er\n",
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{
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"formula_reduced": "Mg6GaBi",
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"spacegroup": 38
},
{
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"created_at": "2022-09-04T14:42:22.713541Z",
"structure_string": "Li2 V3 Cr1 O8\n1.0\n5.896236 0.000000 0.000000\n2.938712 5.189928 0.000000\n2.922961 1.741929 4.932497\nLi V Cr O\n2 3 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Cr\n0.268440 0.257220 0.219171 O\n0.274911 0.766819 0.206321 O\n0.761548 0.764053 0.215803 O\n0.254334 0.732107 0.796782 O\n0.745666 0.267893 0.203218 O\n0.238452 0.235947 0.784197 O\n0.725089 0.233181 0.793679 O\n0.731560 0.742780 0.780829 O\n",
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"formula_reduced": "Li2V3CrO8",
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{
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"created_at": "2022-09-04T14:42:22.718847Z",
"structure_string": "Cs4 W2 O8\n1.0\n3.350635 6.852881 0.000000\n-3.350635 6.852881 0.000000\n0.000000 3.709954 7.583380\nCs W O\n4 2 8\ndirect\n0.487114 0.487114 0.239997 Cs\n0.843761 0.843761 0.742496 Cs\n0.156239 0.156239 0.257504 Cs\n0.512886 0.512886 0.760003 Cs\n0.825215 0.825215 0.221570 W\n0.174785 0.174785 0.778430 W\n0.904916 0.904916 0.346538 O\n0.320281 0.320281 0.632867 O\n0.920892 0.366732 0.915430 O\n0.366732 0.920892 0.915430 O\n0.079108 0.633268 0.084570 O\n0.633268 0.079108 0.084570 O\n0.679719 0.679719 0.367133 O\n0.095084 0.095084 0.653462 O\n",
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"elements": [
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],
"chemical_system": "Cs-O-W",
"density": 4.8983746052987875,
"density_atomic": 0.0402008198450806,
"volume": 348.2516041700376,
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"formula_full": "Cs4 W2 O8",
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"updated_at": "2021-11-28T01:35:46.146000Z",
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]
}