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{
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"results": [
{
"id": "mp-831246",
"created_at": "2022-09-04T14:47:55.245972Z",
"structure_string": "Li8 Ti8 Ni4 O24\n1.0\n2.546007 4.424791 -0.000001\n-0.000003 -0.000003 20.751836\n2.620543 -4.452742 0.000000\nLi Ti Ni O\n8 8 4 24\ndirect\n0.165109 0.374954 0.500051 Li\n0.165058 0.875046 0.499949 Li\n0.334881 0.125000 0.500000 Li\n0.334907 0.625000 0.500000 Li\n0.665058 0.374954 0.499949 Li\n0.665109 0.875046 0.500051 Li\n0.834881 0.125000 0.500000 Li\n0.834908 0.625000 0.500000 Li\n0.160846 0.250066 0.321615 Ti\n0.160783 0.749923 0.321589 Ti\n0.339231 0.999935 0.678384 Ti\n0.339196 0.500077 0.678412 Ti\n0.660846 0.999935 0.321615 Ti\n0.660784 0.500077 0.321588 Ti\n0.839231 0.250066 0.678385 Ti\n0.839195 0.749923 0.678411 Ti\n0.000490 0.499697 0.000001 Ni\n0.500488 0.750303 0.000003 Ni\n0.999553 0.000263 0.999999 Ni\n0.499550 0.249736 0.999997 Ni\n0.154007 0.299283 0.000000 O\n0.154130 0.799311 0.000000 O\n0.345988 0.049329 0.000000 O\n0.345855 0.549277 0.000000 O\n0.654130 0.450689 0.000000 O\n0.654007 0.950717 0.000000 O\n0.845987 0.200671 0.000000 O\n0.845855 0.700723 0.000000 O\n0.004119 0.053637 0.364190 O\n0.004133 0.553591 0.364071 O\n0.995880 0.446380 0.635933 O\n0.995854 0.946406 0.635809 O\n0.139930 0.196363 0.635811 O\n0.140062 0.696409 0.635929 O\n0.495854 0.303594 0.635809 O\n0.495881 0.803620 0.635934 O\n0.359946 0.446380 0.364066 O\n0.360044 0.946406 0.364190 O\n0.504118 0.196363 0.364189 O\n0.504133 0.696409 0.364072 O\n0.860045 0.303593 0.364190 O\n0.859947 0.803620 0.364067 O\n0.639929 0.053637 0.635811 O\n0.640063 0.553591 0.635929 O\n",
"nsites": 44,
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"elements": [
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"O"
],
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"volume": 475.8825014668637,
"volume_molar": 6.513253202396272,
"formula_full": "Li8 Ti8 Ni4 O24",
"formula_reduced": "Li2Ti2NiO6",
"formula_anonymous": "AB2C2D6",
"energy": -340.02655797,
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"updated_at": "2021-11-28T01:38:19.190000Z",
"spacegroup": 64
},
{
"id": "mp-4710",
"created_at": "2022-09-04T14:40:58.178201Z",
"structure_string": "Hg6 B4 O12\n1.0\n5.468886 -4.523335 0.000000\n5.468886 4.523335 0.000000\n1.727619 0.000000 6.883648\nHg B O\n6 4 12\ndirect\n0.750000 0.108346 0.391654 Hg\n0.391654 0.750000 0.108346 Hg\n0.108346 0.391654 0.750000 Hg\n0.250000 0.891654 0.608346 Hg\n0.608346 0.250000 0.891654 Hg\n0.891654 0.608346 0.250000 Hg\n0.107652 0.107652 0.107652 B\n0.892348 0.892348 0.892348 B\n0.607652 0.607652 0.607652 B\n0.392348 0.392348 0.392348 B\n0.715777 0.966996 0.993448 O\n0.993448 0.715777 0.966996 O\n0.966996 0.993448 0.715777 O\n0.533004 0.784223 0.506552 O\n0.784223 0.506552 0.533004 O\n0.506552 0.533004 0.784223 O\n0.006552 0.284223 0.033004 O\n0.284223 0.033004 0.006552 O\n0.033004 0.006552 0.284223 O\n0.215777 0.493448 0.466996 O\n0.493448 0.466996 0.215777 O\n0.466996 0.215777 0.493448 O\n",
"nsites": 22,
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"elements": [
"Hg",
"B",
"O"
],
"chemical_system": "B-Hg-O",
"density": 7.015138509683729,
"density_atomic": 0.0645976036420556,
"volume": 340.5699090929919,
"volume_molar": 9.322545141720004,
"formula_full": "Hg6 B4 O12",
"formula_reduced": "Hg3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy": -124.55565414,
"energy_per_atom": -5.661620642727272,
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"energy_uncorrected": -116.31165414000002,
"band_gap": 2.629,
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"updated_at": "2021-11-28T01:35:09.868000Z",
"spacegroup": 167
},
{
"id": "mp-1100803",
"created_at": "2022-09-04T14:44:09.642346Z",
"structure_string": "Zr4 Pb4 O12\n1.0\n4.295188 -0.021997 0.000000\n-0.034431 8.444157 0.000000\n0.000000 0.000000 8.429317\nZr Pb O\n4 4 12\ndirect\n0.468367 0.251793 0.253344 Zr\n0.468367 0.251793 0.746656 Zr\n0.449747 0.753941 0.246703 Zr\n0.449747 0.753941 0.753297 Zr\n0.956051 0.057644 0.000000 Pb\n0.867156 0.513715 0.500000 Pb\n0.893826 0.530652 0.000000 Pb\n0.873562 0.982279 0.500000 Pb\n0.995833 0.240091 0.227240 O\n0.995833 0.240091 0.772760 O\n0.514501 0.997139 0.269965 O\n0.511456 0.226261 0.000000 O\n0.540215 0.255000 0.500000 O\n0.528191 0.497875 0.252725 O\n0.494479 0.728080 0.000000 O\n0.528191 0.497875 0.747275 O\n0.523252 0.738170 0.500000 O\n0.514501 0.997139 0.730035 O\n0.981363 0.743260 0.249995 O\n0.981363 0.743260 0.750005 O\n",
"nsites": 20,
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"elements": [
"Zr",
"Pb",
"O"
],
"chemical_system": "O-Pb-Zr",
"density": 7.52649902407487,
"density_atomic": 0.0654196477140395,
"volume": 305.71855243585884,
"volume_molar": 9.205400778560913,
"formula_full": "Zr4 Pb4 O12",
"formula_reduced": "ZrPbO3",
"formula_anonymous": "ABC3",
"energy": -165.21169366000004,
"energy_per_atom": -8.260584683000001,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.871000Z",
"spacegroup": 6
},
{
"id": "mp-505281",
"created_at": "2022-09-04T14:40:17.408923Z",
"structure_string": "Cs1 Sb1 S6 O18 F6\n1.0\n5.430375 -6.160932 0.000000\n5.430375 6.160932 0.000000\n-1.559396 0.000000 8.063147\nCs Sb S O F\n1 1 6 18 6\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sb\n0.439739 0.736985 0.839127 S\n0.263015 0.160873 0.560261 S\n0.736985 0.839127 0.439739 S\n0.160873 0.560261 0.263015 S\n0.560261 0.263015 0.160873 S\n0.839127 0.439739 0.736985 S\n0.686660 0.647615 0.429736 O\n0.352385 0.570264 0.313340 O\n0.848447 0.862800 0.322481 O\n0.606403 0.771163 0.920940 O\n0.771163 0.920940 0.606403 O\n0.647615 0.429736 0.686660 O\n0.393597 0.228837 0.079060 O\n0.151553 0.137200 0.677519 O\n0.313340 0.352385 0.570264 O\n0.322481 0.848447 0.862800 O\n0.862800 0.322481 0.848447 O\n0.429736 0.686660 0.647615 O\n0.920940 0.606403 0.771163 O\n0.079060 0.393597 0.228837 O\n0.137200 0.677519 0.151553 O\n0.228837 0.079060 0.393597 O\n0.677519 0.151553 0.137200 O\n0.570264 0.313340 0.352385 O\n0.636623 0.434674 0.111305 F\n0.888695 0.363377 0.565326 F\n0.565326 0.888695 0.363377 F\n0.111305 0.636623 0.434674 F\n0.363377 0.565326 0.888695 F\n0.434674 0.111305 0.636623 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"Sb",
"S",
"O",
"F"
],
"chemical_system": "Cs-F-O-S-Sb",
"density": 2.6131474597813393,
"density_atomic": 0.059311535631109726,
"volume": 539.5240514261033,
"volume_molar": 10.153405565917101,
"formula_full": "Cs1 Sb1 S6 O18 F6",
"formula_reduced": "CsSbS6(O3F)6",
"formula_anonymous": "ABC6D6E18",
"energy": -192.29885905,
"energy_per_atom": -6.0093393453125,
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"energy_uncorrected": -177.16085905,
"band_gap": 2.6292,
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"updated_at": "2021-11-28T01:34:59.959000Z",
"spacegroup": 148
},
{
"id": "mp-757411",
"created_at": "2022-09-04T14:46:14.088364Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n5.067446 -0.153105 0.226856\n2.237663 3.101431 7.951071\n-0.749554 -13.259809 0.586866\nLi Co P O\n8 4 8 28\ndirect\n0.428958 0.010697 0.338887 Li\n0.928795 0.011147 0.838691 Li\n0.571098 0.989240 0.661150 Li\n0.071163 0.988860 0.161326 Li\n0.119589 0.756643 0.556601 Li\n0.619649 0.756334 0.056568 Li\n0.880057 0.243402 0.443339 Li\n0.380163 0.243748 0.943377 Li\n0.397107 0.337281 0.587386 Co\n0.602968 0.662649 0.412659 Co\n0.897356 0.335439 0.086838 Co\n0.102675 0.664270 0.913205 Co\n0.216732 0.392401 0.370860 P\n0.716225 0.393251 0.870971 P\n0.783333 0.607539 0.629174 P\n0.283854 0.606764 0.128976 P\n0.480990 0.144939 0.149708 P\n0.980969 0.145395 0.649600 P\n0.518905 0.855112 0.850329 P\n0.019113 0.854559 0.350366 P\n0.902605 0.437474 0.366273 O\n0.402097 0.437804 0.866121 O\n0.097418 0.562362 0.633828 O\n0.598011 0.562204 0.133892 O\n0.320311 0.541931 0.424333 O\n0.820321 0.542526 0.924495 O\n0.679569 0.458094 0.575677 O\n0.179867 0.457518 0.075266 O\n0.314405 0.254313 0.424240 O\n0.813642 0.255160 0.924524 O\n0.686039 0.745588 0.575739 O\n0.186337 0.745070 0.075567 O\n0.233673 0.840023 0.872886 O\n0.733799 0.839403 0.372841 O\n0.766156 0.160087 0.127148 O\n0.266328 0.160536 0.627186 O\n0.991140 0.993630 0.683675 O\n0.491438 0.993150 0.183705 O\n0.008839 0.006371 0.316321 O\n0.508536 0.006889 0.816309 O\n0.345395 0.313740 0.250249 O\n0.845369 0.314297 0.750292 O\n0.654428 0.686321 0.749756 O\n0.154558 0.685681 0.249645 O\n0.213709 0.846351 0.439566 O\n0.713671 0.846606 0.939409 O\n0.786458 0.153634 0.560383 O\n0.286182 0.153567 0.060658 O\n",
"nsites": 48,
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"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0442637216142177,
"density_atomic": 0.08915429411435766,
"volume": 538.3924630532176,
"volume_molar": 6.754739992978283,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -344.1674138,
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"updated_at": "2021-11-28T01:37:24.443000Z",
"spacegroup": 2
},
{
"id": "mp-14216",
"created_at": "2022-09-04T14:46:15.980652Z",
"structure_string": "Ga32 Pb36 O84\n1.0\n13.676945 0.000000 0.000000\n0.000000 13.676945 0.000000\n0.000000 0.000000 13.676945\nGa Pb O\n32 36 84\ndirect\n0.218632 0.452912 0.106135 Ga\n0.106135 0.218632 0.452912 Ga\n0.452912 0.106135 0.218632 Ga\n0.047088 0.893865 0.718632 Ga\n0.606135 0.281368 0.547088 Ga\n0.547088 0.606135 0.281368 Ga\n0.393865 0.781368 0.952912 Ga\n0.893865 0.718632 0.047088 Ga\n0.952912 0.393865 0.781368 Ga\n0.718632 0.047088 0.893865 Ga\n0.781368 0.952912 0.393865 Ga\n0.281368 0.547088 0.606135 Ga\n0.781368 0.547088 0.893865 Ga\n0.893865 0.781368 0.547088 Ga\n0.547088 0.893865 0.781368 Ga\n0.952912 0.106135 0.281368 Ga\n0.393865 0.718632 0.452912 Ga\n0.452912 0.393865 0.718632 Ga\n0.606135 0.218632 0.047088 Ga\n0.106135 0.281368 0.952912 Ga\n0.047088 0.606135 0.218632 Ga\n0.281368 0.952912 0.106135 Ga\n0.218632 0.047088 0.606135 Ga\n0.718632 0.452912 0.393865 Ga\n0.076815 0.076815 0.076815 Ga\n0.423185 0.923185 0.576815 Ga\n0.576815 0.423185 0.923185 Ga\n0.923185 0.576815 0.423185 Ga\n0.923185 0.923185 0.923185 Ga\n0.576815 0.076815 0.423185 Ga\n0.423185 0.576815 0.076815 Ga\n0.076815 0.423185 0.576815 Ga\n0.261304 0.959240 0.377384 Pb\n0.377384 0.261304 0.959240 Pb\n0.959240 0.377384 0.261304 Pb\n0.540760 0.622616 0.761304 Pb\n0.877384 0.238696 0.040760 Pb\n0.040760 0.877384 0.238696 Pb\n0.122616 0.738696 0.459240 Pb\n0.622616 0.761304 0.540760 Pb\n0.459240 0.122616 0.738696 Pb\n0.761304 0.540760 0.622616 Pb\n0.738696 0.459240 0.122616 Pb\n0.238696 0.040760 0.877384 Pb\n0.738696 0.040760 0.622616 Pb\n0.622616 0.738696 0.040760 Pb\n0.040760 0.622616 0.738696 Pb\n0.459240 0.377384 0.238696 Pb\n0.122616 0.761304 0.959240 Pb\n0.959240 0.122616 0.761304 Pb\n0.877384 0.261304 0.540760 Pb\n0.377384 0.238696 0.459240 Pb\n0.540760 0.877384 0.261304 Pb\n0.238696 0.459240 0.377384 Pb\n0.261304 0.540760 0.877384 Pb\n0.761304 0.959240 0.122616 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n0.225720 0.225720 0.225720 Pb\n0.274280 0.774280 0.725720 Pb\n0.725720 0.274280 0.774280 Pb\n0.774280 0.725720 0.274280 Pb\n0.774280 0.774280 0.774280 Pb\n0.725720 0.225720 0.274280 Pb\n0.274280 0.725720 0.225720 Pb\n0.225720 0.274280 0.725720 Pb\n0.056959 0.050889 0.210430 O\n0.210430 0.056959 0.050889 O\n0.050889 0.210430 0.056959 O\n0.449111 0.789570 0.556959 O\n0.710430 0.443041 0.949111 O\n0.949111 0.710430 0.443041 O\n0.289570 0.943041 0.550889 O\n0.789570 0.556959 0.449111 O\n0.550889 0.289570 0.943041 O\n0.556959 0.449111 0.789570 O\n0.943041 0.550889 0.289570 O\n0.443041 0.949111 0.710430 O\n0.943041 0.949111 0.789570 O\n0.789570 0.943041 0.949111 O\n0.949111 0.789570 0.943041 O\n0.550889 0.210430 0.443041 O\n0.289570 0.556959 0.050889 O\n0.050889 0.289570 0.556959 O\n0.710430 0.056959 0.449111 O\n0.210430 0.443041 0.550889 O\n0.449111 0.710430 0.056959 O\n0.443041 0.550889 0.210430 O\n0.056959 0.449111 0.710430 O\n0.556959 0.050889 0.289570 O\n0.707383 0.625821 0.812293 O\n0.812293 0.707383 0.625821 O\n0.625821 0.812293 0.707383 O\n0.874179 0.187707 0.207383 O\n0.312293 0.792617 0.374179 O\n0.374179 0.312293 0.792617 O\n0.687707 0.292617 0.125821 O\n0.187707 0.207383 0.874179 O\n0.125821 0.687707 0.292617 O\n0.207383 0.874179 0.187707 O\n0.292617 0.125821 0.687707 O\n0.792617 0.374179 0.312293 O\n0.292617 0.374179 0.187707 O\n0.187707 0.292617 0.374179 O\n0.374179 0.187707 0.292617 O\n0.125821 0.812293 0.792617 O\n0.687707 0.207383 0.625821 O\n0.625821 0.687707 0.207383 O\n0.312293 0.707383 0.874179 O\n0.812293 0.792617 0.125821 O\n0.874179 0.312293 0.707383 O\n0.792617 0.125821 0.812293 O\n0.707383 0.874179 0.312293 O\n0.207383 0.625821 0.687707 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.394608 0.508657 0.671794 O\n0.671794 0.394608 0.508657 O\n0.508657 0.671794 0.394608 O\n0.991343 0.328206 0.894608 O\n0.171794 0.105392 0.491343 O\n0.491343 0.171794 0.105392 O\n0.828206 0.605392 0.008657 O\n0.328206 0.894608 0.991343 O\n0.008657 0.828206 0.605392 O\n0.894608 0.991343 0.328206 O\n0.605392 0.008657 0.828206 O\n0.105392 0.491343 0.171794 O\n0.605392 0.491343 0.328206 O\n0.328206 0.605392 0.491343 O\n0.491343 0.328206 0.605392 O\n0.008657 0.671794 0.105392 O\n0.828206 0.894608 0.508657 O\n0.508657 0.828206 0.894608 O\n0.171794 0.394608 0.991343 O\n0.671794 0.105392 0.008657 O\n0.991343 0.171794 0.394608 O\n0.105392 0.008657 0.671794 O\n0.394608 0.991343 0.171794 O\n0.894608 0.508657 0.828206 O\n0.391689 0.391689 0.391689 O\n0.108311 0.608311 0.891689 O\n0.891689 0.108311 0.608311 O\n0.608311 0.891689 0.108311 O\n0.608311 0.608311 0.608311 O\n0.891689 0.391689 0.108311 O\n0.108311 0.891689 0.391689 O\n0.391689 0.108311 0.891689 O\n",
"nsites": 152,
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"elements": [
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],
"chemical_system": "Ga-O-Pb",
"density": 7.161863124720328,
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"volume": 2558.3932549028336,
"volume_molar": 10.136187039775937,
"formula_full": "Ga32 Pb36 O84",
"formula_reduced": "Ga8(Pb3O7)3",
"formula_anonymous": "A8B9C21",
"energy": -936.5148255,
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