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{
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"results": [
{
"id": "mp-1220592",
"created_at": "2022-09-04T14:40:06.755342Z",
"structure_string": "Nb12 Pd4 Se30\n1.0\n8.377423 0.000000 0.000000\n2.061004 8.121828 0.000000\n1.576373 3.360217 15.359407\nNb Pd Se\n12 4 30\ndirect\n0.028830 0.400012 0.877653 Nb\n0.359072 0.069340 0.877884 Nb\n0.693808 0.734242 0.879570 Nb\n0.306192 0.265758 0.120430 Nb\n0.640928 0.930660 0.122116 Nb\n0.971170 0.599988 0.122347 Nb\n0.182472 0.289490 0.681751 Nb\n0.514767 0.957208 0.680051 Nb\n0.850772 0.621523 0.680347 Nb\n0.149228 0.378477 0.319653 Nb\n0.485233 0.042792 0.319949 Nb\n0.817528 0.710510 0.318249 Nb\n0.000000 0.500000 0.500000 Pd\n0.332892 0.166826 0.500259 Pd\n0.667108 0.833174 0.499741 Pd\n0.500000 0.500000 0.000000 Pd\n0.139694 0.606479 0.599338 Se\n0.472386 0.273389 0.599414 Se\n0.805709 0.939273 0.599510 Se\n0.194291 0.060727 0.400490 Se\n0.527614 0.726611 0.400586 Se\n0.860306 0.393521 0.400662 Se\n0.549708 0.672812 0.631926 Se\n0.882352 0.338620 0.632186 Se\n0.215060 0.005939 0.632230 Se\n0.784940 0.994061 0.367770 Se\n0.117648 0.661380 0.367814 Se\n0.450292 0.327188 0.368074 Se\n0.320203 0.388230 0.795628 Se\n0.651925 0.054078 0.797065 Se\n0.986621 0.720027 0.797160 Se\n0.013379 0.279973 0.202840 Se\n0.348075 0.945922 0.202935 Se\n0.679797 0.611770 0.204372 Se\n0.184062 0.525247 0.990106 Se\n0.523127 0.186471 0.990051 Se\n0.851835 0.854521 0.990878 Se\n0.148165 0.145479 0.009122 Se\n0.476873 0.813529 0.009949 Se\n0.815938 0.474753 0.009894 Se\n0.061611 0.120002 0.823658 Se\n0.395118 0.790427 0.822618 Se\n0.731486 0.453719 0.822795 Se\n0.268514 0.546281 0.177205 Se\n0.604882 0.209573 0.177382 Se\n0.938389 0.879998 0.176342 Se\n",
"nsites": 46,
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],
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"volume": 1045.0538785534952,
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"formula_full": "Nb12 Pd4 Se30",
"formula_reduced": "Nb6Pd2Se15",
"formula_anonymous": "A2B6C15",
"energy": -295.42762791,
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"updated_at": "2021-11-28T01:34:49.875000Z",
"spacegroup": 2
},
{
"id": "mp-1227378",
"created_at": "2022-09-04T14:40:08.941908Z",
"structure_string": "Ba1 Ti1 Mn1 Bi1 O6\n1.0\n0.000000 3.996439 3.996439\n3.996439 0.000000 3.996439\n3.996439 3.996439 0.000000\nBa Ti Mn Bi O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Bi\n0.003461 0.496539 0.496539 O\n0.496539 0.003461 0.003461 O\n0.003461 0.496539 0.003461 O\n0.496539 0.003461 0.496539 O\n0.496539 0.496539 0.003461 O\n0.003461 0.003461 0.496539 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Ti",
"Mn",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Mn-O-Ti",
"density": 7.09059639296558,
"density_atomic": 0.07833402440120633,
"volume": 127.65844824699191,
"volume_molar": 7.6877714454656045,
"formula_full": "Ba1 Ti1 Mn1 Bi1 O6",
"formula_reduced": "BaTiMnBiO6",
"formula_anonymous": "ABCDE6",
"energy": -77.50479028000001,
"energy_per_atom": -7.750479028000001,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:48.700000Z",
"spacegroup": 216
},
{
"id": "mp-1646634",
"created_at": "2022-09-04T14:40:08.074900Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-0.148559 -0.094826 6.037725\n6.497106 7.344817 1.001685\n-3.309137 7.487463 -2.899328\nLi Mn O\n14 10 24\ndirect\n0.500123 0.000010 0.000069 Li\n0.999962 0.500029 0.500041 Li\n0.920813 0.335245 0.829591 Li\n0.407477 0.820240 0.338871 Li\n0.079164 0.664770 0.170400 Li\n0.592253 0.179560 0.661078 Li\n0.400842 0.341381 0.820420 Li\n0.909950 0.837007 0.320955 Li\n0.599095 0.658449 0.179653 Li\n0.090233 0.163012 0.678913 Li\n0.257192 0.511442 0.992049 Li\n0.748348 0.002491 0.496121 Li\n0.742839 0.488478 0.007978 Li\n0.251818 0.997422 0.503868 Li\n0.499917 0.499902 0.500048 Mn\n0.999991 0.000064 0.999717 Mn\n0.835186 0.662796 0.665582 Mn\n0.331118 0.162367 0.167834 Mn\n0.164626 0.337153 0.334446 Mn\n0.668872 0.837491 0.832244 Mn\n0.324859 0.661403 0.666112 Mn\n0.824160 0.162553 0.166954 Mn\n0.675177 0.338564 0.333950 Mn\n0.175874 0.837636 0.832976 Mn\n0.729150 0.157748 0.934225 O\n0.228737 0.659137 0.430794 O\n0.270907 0.842375 0.065685 O\n0.771239 0.340700 0.569346 O\n0.191990 0.149053 0.938745 O\n0.687798 0.650629 0.433368 O\n0.808154 0.851082 0.061110 O\n0.312070 0.349193 0.566750 O\n0.032211 0.307026 0.105312 O\n0.566354 0.828238 0.597995 O\n0.967865 0.693085 0.894735 O\n0.433709 0.171798 0.402090 O\n0.560116 0.325762 0.094895 O\n0.064282 0.829161 0.597376 O\n0.439831 0.674364 0.905192 O\n0.935750 0.170931 0.402734 O\n0.400444 0.498053 0.262899 O\n0.904884 0.999534 0.763426 O\n0.599433 0.501902 0.737092 O\n0.095079 0.000639 0.236285 O\n0.893381 0.495210 0.247397 O\n0.367186 0.976504 0.761583 O\n0.106586 0.504771 0.752683 O\n0.632955 0.023639 0.238411 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8605269735220373,
"density_atomic": 0.10828638526152527,
"volume": 443.26902116156106,
"volume_molar": 5.561309249963207,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.7406393,
"energy_per_atom": -7.077929985416667,
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"updated_at": "2021-11-28T01:34:49.064000Z",
"spacegroup": 2
},
{
"id": "mp-777816",
"created_at": "2022-09-04T14:40:08.078994Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n7.958667 -4.241907 0.000000\n7.958667 4.241907 0.000000\n5.697763 0.000000 6.990683\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.266076 0.921021 0.663684 Li\n0.921021 0.663684 0.266076 Li\n0.663684 0.266076 0.921021 Li\n0.335540 0.736959 0.077483 Li\n0.077483 0.335540 0.736959 Li\n0.736959 0.077483 0.335540 Li\n0.652400 0.652400 0.652400 Mn\n0.145849 0.145849 0.145849 Mn\n0.853494 0.853494 0.853494 V\n0.348935 0.348935 0.348935 V\n0.959092 0.250490 0.539957 P\n0.539957 0.959092 0.250490 P\n0.250490 0.539957 0.959092 P\n0.749178 0.459178 0.041477 P\n0.459178 0.041477 0.749178 P\n0.041477 0.749178 0.459178 P\n0.156410 0.208819 0.537587 O\n0.834308 0.463240 0.507914 O\n0.507914 0.834308 0.463240 O\n0.537587 0.156410 0.208819 O\n0.208819 0.537587 0.156410 O\n0.990733 0.198079 0.389488 O\n0.745518 0.867162 0.119256 O\n0.389488 0.990733 0.198079 O\n0.463240 0.507914 0.834308 O\n0.119256 0.745518 0.867162 O\n0.198079 0.389488 0.990733 O\n0.867162 0.119256 0.745518 O\n0.140112 0.870476 0.256207 O\n0.802113 0.615794 0.002661 O\n0.870476 0.256207 0.140112 O\n0.533554 0.495549 0.166261 O\n0.615794 0.002661 0.802113 O\n0.256207 0.140112 0.870476 O\n0.002661 0.802113 0.615794 O\n0.792792 0.457084 0.848061 O\n0.457084 0.848061 0.792792 O\n0.495549 0.166261 0.533554 O\n0.166261 0.533554 0.495549 O\n0.848061 0.792792 0.457084 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8961491612527945,
"density_atomic": 0.08474399041980162,
"volume": 472.009871164309,
"volume_molar": 7.106274710652335,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -304.44941423,
"energy_per_atom": -7.61123535575,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:46.553000Z",
"spacegroup": 146
},
{
"id": "mp-1199532",
"created_at": "2022-09-04T14:40:07.170218Z",
"structure_string": "Er4 C12 O32\n1.0\n7.240426 0.000000 0.000000\n0.000000 8.396631 0.000000\n0.000000 0.000000 12.704328\nEr C O\n4 12 32\ndirect\n0.735198 0.472152 0.798991 Er\n0.264802 0.972152 0.701009 Er\n0.764802 0.527848 0.298991 Er\n0.235198 0.027848 0.201009 Er\n0.414288 0.214233 0.955410 C\n0.585712 0.714233 0.544590 C\n0.085712 0.785767 0.455410 C\n0.914288 0.285767 0.044590 C\n0.952519 0.726356 0.099430 C\n0.047481 0.226356 0.400570 C\n0.547481 0.273644 0.599430 C\n0.452519 0.773644 0.900570 C\n0.023035 0.643298 0.740742 C\n0.976965 0.143298 0.759258 C\n0.476965 0.356702 0.240742 C\n0.523035 0.856702 0.259258 C\n0.839857 0.370158 0.984990 O\n0.160143 0.870158 0.515010 O\n0.660143 0.629842 0.484990 O\n0.339857 0.129842 0.015010 O\n0.490127 0.299253 0.896362 O\n0.509873 0.799253 0.603638 O\n0.009873 0.700747 0.396362 O\n0.990127 0.200747 0.103638 O\n0.881131 0.727532 0.008363 O\n0.118869 0.227532 0.491637 O\n0.618869 0.272468 0.508363 O\n0.381131 0.772468 0.991637 O\n0.543849 0.653003 0.867192 O\n0.456151 0.153003 0.632808 O\n0.956151 0.346997 0.367192 O\n0.043849 0.846997 0.132808 O\n0.839581 0.233538 0.781206 O\n0.160419 0.733538 0.718794 O\n0.660419 0.766462 0.281206 O\n0.339581 0.266462 0.218794 O\n0.032101 0.539243 0.815781 O\n0.967899 0.039243 0.684219 O\n0.467899 0.460757 0.315781 O\n0.532101 0.960757 0.184219 O\n0.567693 0.399736 0.657393 O\n0.432307 0.899736 0.842607 O\n0.932307 0.600264 0.157393 O\n0.067693 0.100264 0.342607 O\n0.866816 0.650300 0.688940 O\n0.133184 0.150300 0.811060 O\n0.633184 0.349700 0.188940 O\n0.366816 0.849700 0.311060 O\n",
"nsites": 48,
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"volume": 772.3619762034682,
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"formula_full": "Er4 C12 O32",
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},
{
"id": "mp-1575580",
"created_at": "2022-09-04T14:40:08.089326Z",
"structure_string": "K12 Fe4 P4 C4 O28\n1.0\n0.007058 0.000339 5.675452\n9.662987 -0.002616 0.016529\n-0.003863 14.001239 -0.001157\nK Fe P C O\n12 4 4 4 28\ndirect\n0.757315 0.072160 0.123287 K\n0.756443 0.072676 0.626638 K\n0.242492 0.927805 0.376320 K\n0.243733 0.927140 0.873453 K\n0.254742 0.282961 0.002970 K\n0.254961 0.284526 0.506675 K\n0.255020 0.283753 0.244803 K\n0.255460 0.283796 0.745458 K\n0.744111 0.716539 0.255249 K\n0.745292 0.716044 0.754678 K\n0.744326 0.716856 0.496967 K\n0.745559 0.715853 0.993430 K\n0.762429 0.352673 0.873721 Fe\n0.237929 0.647139 0.626266 Fe\n0.759197 0.355004 0.376317 Fe\n0.240438 0.644885 0.123781 Fe\n0.729731 0.421067 0.122949 P\n0.729599 0.418351 0.626957 P\n0.269828 0.579054 0.376907 P\n0.271006 0.581650 0.873257 P\n0.741536 0.082276 0.374615 C\n0.743727 0.079381 0.875423 C\n0.258523 0.917808 0.125406 C\n0.256256 0.920490 0.624495 C\n0.256317 0.051371 0.124994 O\n0.260045 0.054089 0.625092 O\n0.743268 0.948678 0.374752 O\n0.739875 0.945730 0.875001 O\n0.938303 0.153479 0.374251 O\n0.943096 0.147391 0.875917 O\n0.061928 0.846395 0.125888 O\n0.056918 0.852378 0.623901 O\n0.545066 0.153198 0.374807 O\n0.548613 0.152345 0.875410 O\n0.455238 0.847116 0.125423 O\n0.451403 0.847515 0.624341 O\n0.474877 0.485229 0.123389 O\n0.473587 0.477835 0.626417 O\n0.524730 0.514901 0.376164 O\n0.527045 0.522269 0.874198 O\n0.086415 0.460783 0.375529 O\n0.088774 0.462537 0.874238 O\n0.913059 0.539289 0.124565 O\n0.911677 0.537483 0.625735 O\n0.757814 0.330217 0.031127 O\n0.762213 0.322796 0.537993 O\n0.757117 0.325566 0.211758 O\n0.761931 0.327420 0.718902 O\n0.241852 0.674402 0.288090 O\n0.239412 0.672531 0.781236 O\n0.242176 0.669958 0.468694 O\n0.237599 0.677209 0.962168 O\n",
"nsites": 52,
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"C",
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"volume": 767.8517265731246,
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"formula_full": "K12 Fe4 P4 C4 O28",
"formula_reduced": "K3FePCO7",
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"energy": -363.42667082,
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"spacegroup": 2
},
{
"id": "mp-864786",
"created_at": "2022-09-04T14:40:06.397140Z",
"structure_string": "Yb2 Pd1 Pt1\n1.0\n0.000000 3.437221 3.437221\n3.437221 0.000000 3.437221\n3.437221 3.437221 0.000000\nYb Pd Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
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"volume": 81.21801391011469,
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"formula_full": "Yb2 Pd1 Pt1",
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"spacegroup": 225
},
{
"id": "mp-1224800",
"created_at": "2022-09-04T14:40:08.091329Z",
"structure_string": "Fe1 Te2\n1.0\n1.874572 -3.246854 0.000000\n1.874572 3.246854 0.000000\n0.000000 0.000000 5.839831\nFe Te\n1 2\ndirect\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.254548 Te\n0.666667 0.333333 0.745452 Te\n",
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"formula_full": "Fe1 Te2",
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