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{
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"results": [
{
"id": "mp-1311067",
"created_at": "2022-09-04T14:40:42.992735Z",
"structure_string": "Li10 Ti4 Mn6 O20\n1.0\n5.237583 -0.154489 -0.050971\n1.871901 7.226231 7.490988\n-1.543520 -3.003571 7.123717\nLi Ti Mn O\n10 4 6 20\ndirect\n0.771577 0.446786 0.952018 Li\n0.271548 0.946802 0.451990 Li\n0.743781 0.647752 0.135523 Li\n0.243770 0.147787 0.635519 Li\n0.756282 0.747881 0.757545 Li\n0.256270 0.247894 0.257549 Li\n0.230696 0.552359 0.051256 Li\n0.730686 0.052373 0.551231 Li\n0.254687 0.352595 0.869492 Li\n0.754665 0.852627 0.369486 Li\n0.740220 0.358863 0.328816 Ti\n0.240208 0.858872 0.828797 Ti\n0.260070 0.641647 0.673518 Ti\n0.760054 0.141642 0.173492 Ti\n0.247376 0.750321 0.250353 Mn\n0.742881 0.945574 0.952744 Mn\n0.755225 0.555292 0.549569 Mn\n0.747365 0.250332 0.750346 Mn\n0.242826 0.445679 0.452745 Mn\n0.255227 0.055288 0.049579 Mn\n0.517965 0.533513 0.298595 O\n0.017935 0.033497 0.798596 O\n0.471669 0.664049 0.878392 O\n0.971644 0.164047 0.378393 O\n0.471663 0.842303 0.092250 O\n0.971654 0.342310 0.592258 O\n0.969681 0.247502 0.985587 O\n0.469703 0.747493 0.485594 O\n0.981114 0.443660 0.209163 O\n0.481130 0.943654 0.709155 O\n0.018622 0.556209 0.793413 O\n0.518632 0.056206 0.293429 O\n0.026273 0.752289 0.015109 O\n0.526260 0.252312 0.515101 O\n0.524690 0.157833 0.908963 O\n0.024672 0.657856 0.408958 O\n0.528385 0.335429 0.124190 O\n0.028377 0.835426 0.624205 O\n0.480564 0.466466 0.703026 O\n0.980518 0.966452 0.203017 O\n",
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"volume": 391.02688131994785,
"volume_molar": 5.887047300631352,
"formula_full": "Li10 Ti4 Mn6 O20",
"formula_reduced": "Li5Ti2Mn3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -308.52250961,
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"updated_at": "2021-11-28T01:35:05.613000Z",
"spacegroup": 2
},
{
"id": "mp-1183526",
"created_at": "2022-09-04T14:40:42.999051Z",
"structure_string": "Be2 Pb6\n1.0\n6.493709 0.000000 0.000000\n-3.246854 5.623717 0.000000\n0.000000 0.000000 5.843924\nBe Pb\n2 6\ndirect\n0.333334 0.666669 0.749999 Be\n0.666666 0.333333 0.249998 Be\n0.171187 0.342374 0.249998 Pb\n0.657628 0.828815 0.249998 Pb\n0.171187 0.828815 0.249998 Pb\n0.828814 0.657627 0.749999 Pb\n0.342373 0.171186 0.749999 Pb\n0.828813 0.171186 0.749999 Pb\n",
"nsites": 8,
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"elements": [
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"density": 9.81342503631059,
"density_atomic": 0.03748600399019469,
"volume": 213.41298480607804,
"volume_molar": 16.065037931424293,
"formula_full": "Be2 Pb6",
"formula_reduced": "BePb3",
"formula_anonymous": "AB3",
"energy": -25.27184805,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:08.335000Z",
"spacegroup": 194
},
{
"id": "mp-1213448",
"created_at": "2022-09-04T14:40:43.001948Z",
"structure_string": "Gd8 Sc12 Ge16\n1.0\n7.282721 0.000000 0.000000\n0.000000 7.525657 0.000000\n0.000000 0.000000 14.172628\nGd Sc Ge\n8 12 16\ndirect\n0.998301 0.176345 0.096121 Gd\n0.001699 0.823655 0.903879 Gd\n0.501699 0.676345 0.903879 Gd\n0.001699 0.823655 0.596121 Gd\n0.498301 0.323655 0.096121 Gd\n0.998301 0.176345 0.403879 Gd\n0.498301 0.323655 0.403879 Gd\n0.501699 0.676345 0.596121 Gd\n0.175560 0.499859 0.750000 Sc\n0.824440 0.500141 0.250000 Sc\n0.324440 0.999859 0.250000 Sc\n0.675560 0.000141 0.750000 Sc\n0.340519 0.168110 0.624657 Sc\n0.659481 0.831890 0.375343 Sc\n0.159481 0.668110 0.375343 Sc\n0.659481 0.831890 0.124657 Sc\n0.840519 0.331890 0.624657 Sc\n0.340519 0.168110 0.875343 Sc\n0.840519 0.331890 0.875343 Sc\n0.159481 0.668110 0.124657 Sc\n0.176822 0.459004 0.541646 Ge\n0.823178 0.540996 0.458354 Ge\n0.323178 0.959004 0.458354 Ge\n0.823178 0.540996 0.041646 Ge\n0.676822 0.040996 0.541646 Ge\n0.176822 0.459004 0.958354 Ge\n0.676822 0.040996 0.958354 Ge\n0.323178 0.959004 0.041646 Ge\n0.039338 0.127159 0.750000 Ge\n0.960662 0.872841 0.250000 Ge\n0.460662 0.627159 0.250000 Ge\n0.539338 0.372841 0.750000 Ge\n0.307224 0.863284 0.750000 Ge\n0.692776 0.136716 0.250000 Ge\n0.192776 0.363284 0.250000 Ge\n0.807224 0.636716 0.750000 Ge\n",
"nsites": 36,
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"elements": [
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"density": 6.3271759958076395,
"density_atomic": 0.04634618809030963,
"volume": 776.762911544113,
"volume_molar": 12.99382108462799,
"formula_full": "Gd8 Sc12 Ge16",
"formula_reduced": "Gd2Sc3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -295.21479343,
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"updated_at": "2021-11-28T01:35:09.529000Z",
"spacegroup": 62
},
{
"id": "mp-1367535",
"created_at": "2022-09-04T14:40:43.006626Z",
"structure_string": "Ca4 Y2 W2 O10\n1.0\n2.990126 8.211625 0.000000\n-2.990126 8.211625 0.000000\n0.000000 2.022491 5.474127\nCa Y W O\n4 2 2 10\ndirect\n0.585210 0.126992 0.912461 Ca\n0.870774 0.413891 0.633237 Ca\n0.413891 0.870774 0.133237 Ca\n0.126992 0.585210 0.412461 Ca\n0.201314 0.797904 0.803233 Y\n0.797904 0.201314 0.303233 Y\n0.498052 0.999721 0.483382 W\n0.999721 0.498052 0.983382 W\n0.143540 0.854329 0.179989 O\n0.854329 0.143540 0.679989 O\n0.522942 0.245562 0.299194 O\n0.475956 0.751368 0.566692 O\n0.245562 0.522942 0.799194 O\n0.751368 0.475956 0.066692 O\n0.190308 0.229343 0.289793 O\n0.792022 0.782239 0.198595 O\n0.782239 0.792022 0.698595 O\n0.229343 0.190308 0.789793 O\n",
"nsites": 18,
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"elements": [
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"Y",
"W",
"O"
],
"chemical_system": "Ca-O-W-Y",
"density": 5.348131327740429,
"density_atomic": 0.06695901294903836,
"volume": 268.8211669682104,
"volume_molar": 8.993771704166807,
"formula_full": "Ca4 Y2 W2 O10",
"formula_reduced": "Ca2YWO5",
"formula_anonymous": "ABC2D5",
"energy": -147.0844203,
"energy_per_atom": -8.171356683333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:08.824000Z",
"spacegroup": 9
},
{
"id": "mp-1697",
"created_at": "2022-09-04T14:40:43.009708Z",
"structure_string": "Tb2 Pt4\n1.0\n0.000000 3.853916 3.853916\n3.853916 0.000000 3.853916\n3.853916 3.853916 0.000000\nTb Pt\n2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Tb\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n",
"nsites": 6,
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"elements": [
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"Pt"
],
"chemical_system": "Pt-Tb",
"density": 15.92900130757279,
"density_atomic": 0.05241004361475745,
"volume": 114.48187381989774,
"volume_molar": 11.490432643533051,
"formula_full": "Tb2 Pt4",
"formula_reduced": "TbPt2",
"formula_anonymous": "AB2",
"energy": -40.13583835,
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"updated_at": "2021-11-28T01:35:05.683000Z",
"spacegroup": 227
},
{
"id": "mp-1175129",
"created_at": "2022-09-04T14:40:43.018168Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.471001 7.742779 0.000000\n-1.471001 7.742779 0.000000\n0.000000 3.741236 9.539212\nLi Mn Co O\n7 2 3 12\ndirect\n0.171177 0.171177 0.580223 Li\n0.835144 0.835144 0.902760 Li\n0.498928 0.498928 0.258872 Li\n0.170178 0.170178 0.090766 Li\n0.834395 0.834395 0.431124 Li\n0.496558 0.496558 0.734713 Li\n0.334601 0.334601 0.659922 Li\n0.999401 0.999401 0.001226 Mn\n0.672805 0.672805 0.825396 Mn\n0.657996 0.657996 0.341593 Co\n0.987669 0.987669 0.510610 Co\n0.325352 0.325352 0.178770 Co\n0.237669 0.237669 0.873556 O\n0.918174 0.918174 0.189225 O\n0.587958 0.587958 0.530649 O\n0.253171 0.253171 0.365660 O\n0.923509 0.923509 0.700138 O\n0.575350 0.575350 0.030576 O\n0.086042 0.086042 0.295475 O\n0.742203 0.742203 0.642206 O\n0.427589 0.427589 0.964028 O\n0.090210 0.090210 0.806356 O\n0.753487 0.753487 0.128356 O\n0.420435 0.420435 0.457802 O\n",
"nsites": 24,
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"elements": [
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"Co",
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],
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"density": 4.029191116871435,
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"volume": 217.29629817015606,
"volume_molar": 5.452453725865043,
"formula_full": "Li7 Mn2 Co3 O12",
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"spacegroup": 8
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{
"id": "mp-8806",
"created_at": "2022-09-04T14:40:43.024221Z",
"structure_string": "Sr2 Cu2 O3\n1.0\n0.000000 5.787947 7.316233\n2.080024 0.000000 7.316233\n2.080024 5.787947 0.000000\nSr Cu O\n2 2 3\ndirect\n0.390378 0.390378 0.609622 Sr\n0.609622 0.609622 0.390378 Sr\n0.829923 0.170077 0.829923 Cu\n0.170077 0.829923 0.170077 Cu\n0.338002 0.661998 0.338002 O\n0.661998 0.338002 0.661998 O\n0.000000 0.000000 0.000000 O\n",
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],
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"formula_full": "Sr2 Cu2 O3",
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"spacegroup": 69
},
{
"id": "mp-864804",
"created_at": "2022-09-04T14:40:43.042650Z",
"structure_string": "Li1 Tb1 Hg2\n1.0\n0.000000 3.566779 3.566779\n3.566779 0.000000 3.566779\n3.566779 3.566779 0.000000\nLi Tb Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"formula_full": "Li1 Tb1 Hg2",
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"spacegroup": 225
},
{
"id": "mp-1199050",
"created_at": "2022-09-04T14:40:43.033867Z",
"structure_string": "Cu3 H60 N18 O3 F6\n1.0\n3.364634 -5.827717 0.000000\n3.364634 5.827717 0.000000\n0.000000 0.000000 18.621165\nCu H N O F\n3 60 18 3 6\ndirect\n0.465381 0.000000 0.666667 Cu\n0.000000 0.465381 0.333333 Cu\n0.534619 0.534619 0.000000 Cu\n0.440549 0.642733 0.602701 H\n0.357267 0.797816 0.269367 H\n0.202184 0.559451 0.936034 H\n0.642733 0.440549 0.397299 H\n0.797816 0.357267 0.730633 H\n0.559451 0.202184 0.063966 H\n0.649284 0.734555 0.664218 H\n0.265445 0.914729 0.330885 H\n0.085271 0.350716 0.997552 H\n0.734555 0.649284 0.335782 H\n0.914729 0.265445 0.669115 H\n0.350716 0.085271 0.002448 H\n0.698523 0.866163 0.584671 H\n0.133837 0.832360 0.251337 H\n0.167640 0.301477 0.918004 H\n0.866163 0.698523 0.415329 H\n0.832360 0.133837 0.748663 H\n0.301477 0.167640 0.081996 H\n0.019178 0.745431 0.667495 H\n0.254569 0.273748 0.334162 H\n0.726252 0.980822 0.000829 H\n0.745431 0.019178 0.332505 H\n0.273748 0.254569 0.665838 H\n0.980822 0.726252 0.999171 H\n0.123018 0.635573 0.608381 H\n0.364427 0.487446 0.275048 H\n0.512554 0.876982 0.941714 H\n0.635573 0.123018 0.391619 H\n0.487446 0.364427 0.724952 H\n0.876982 0.512554 0.058286 H\n0.100343 0.864631 0.586182 H\n0.135369 0.235712 0.252848 H\n0.764288 0.899657 0.919515 H\n0.864631 0.100343 0.413818 H\n0.235712 0.135369 0.747152 H\n0.899657 0.764288 0.080485 H\n0.520671 0.175043 0.509996 H\n0.824957 0.345628 0.176663 H\n0.654372 0.479329 0.843329 H\n0.175043 0.520671 0.490004 H\n0.345628 0.824957 0.823337 H\n0.479329 0.654372 0.156671 H\n0.771112 0.281600 0.552846 H\n0.718400 0.489512 0.219513 H\n0.510488 0.228888 0.886180 H\n0.281600 0.771112 0.447154 H\n0.489512 0.718400 0.780487 H\n0.228888 0.510488 0.113820 H\n0.598855 0.384321 0.568137 H\n0.615679 0.214534 0.234804 H\n0.785466 0.401145 0.901471 H\n0.384321 0.598855 0.431863 H\n0.214534 0.615679 0.765196 H\n0.401145 0.785466 0.098529 H\n0.069337 0.159594 0.532454 H\n0.840406 0.909743 0.199121 H\n0.090257 0.930663 0.865788 H\n0.159594 0.069337 0.467546 H\n0.909743 0.840406 0.800879 H\n0.930663 0.090257 0.134212 H\n0.578751 0.786750 0.624078 N\n0.213250 0.792001 0.290744 N\n0.207999 0.421249 0.957411 N\n0.786750 0.578751 0.375922 N\n0.792001 0.213250 0.709256 N\n0.421249 0.207999 0.042589 N\n0.139008 0.787383 0.627359 N\n0.212617 0.351625 0.294026 N\n0.648375 0.860992 0.960693 N\n0.787383 0.139008 0.372641 N\n0.351625 0.212617 0.705974 N\n0.860992 0.648375 0.039307 N\n0.602245 0.236878 0.558251 N\n0.763122 0.365368 0.224917 N\n0.634632 0.397755 0.891584 N\n0.236878 0.602245 0.441749 N\n0.365368 0.763122 0.775083 N\n0.397755 0.634632 0.108416 N\n0.024692 0.024692 0.500000 O\n0.975308 0.000000 0.166667 O\n0.000000 0.975308 0.833333 O\n0.120882 0.365239 0.589789 F\n0.634761 0.755643 0.256456 F\n0.244357 0.879118 0.923122 F\n0.365239 0.120882 0.410211 F\n0.755643 0.634761 0.743544 F\n0.879118 0.244357 0.076878 F\n",
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"elements": [
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"N",
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"F"
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"chemical_system": "Cu-F-H-N-O",
"density": 1.5126680401103916,
"density_atomic": 0.12324502078445651,
"volume": 730.2526254379169,
"volume_molar": 4.886315667496325,
"formula_full": "Cu3 H60 N18 O3 F6",
"formula_reduced": "CuH20N6OF2",
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"energy": -456.11157433000005,
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{
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