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{
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"results": [
{
"id": "mp-1210214",
"created_at": "2022-09-04T14:42:24.180452Z",
"structure_string": "Na2 Nb4 Bi4 O18\n1.0\n0.000000 5.585230 0.000000\n0.000000 0.000000 5.675994\n12.227126 -2.792614 0.000000\nNa Nb Bi O\n2 4 4 18\ndirect\n0.236475 0.554497 0.000000 Na\n0.763525 0.054497 0.000000 Na\n0.337317 0.042189 0.158450 Nb\n0.662683 0.542189 0.841550 Nb\n0.821133 0.542189 0.158450 Nb\n0.178867 0.042189 0.841550 Nb\n0.593378 0.125115 0.606346 Bi\n0.406622 0.625115 0.393654 Bi\n0.012968 0.625115 0.606346 Bi\n0.987032 0.125115 0.393654 Bi\n0.333374 0.978989 0.000000 O\n0.666626 0.478989 0.000000 O\n0.306916 0.990723 0.313632 O\n0.693084 0.490723 0.686368 O\n0.006716 0.490723 0.313632 O\n0.993284 0.990723 0.686368 O\n0.441394 0.222371 0.809147 O\n0.558606 0.722371 0.190853 O\n0.367753 0.722371 0.809147 O\n0.632247 0.222371 0.190853 O\n0.275310 0.331088 0.505629 O\n0.724690 0.831088 0.494371 O\n0.230319 0.831088 0.505629 O\n0.769681 0.331088 0.494371 O\n0.100559 0.282271 0.129255 O\n0.899441 0.782271 0.870745 O\n0.028697 0.782271 0.129255 O\n0.971303 0.282271 0.870745 O\n",
"nsites": 28,
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"elements": [
"Na",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Na-Nb-O",
"density": 6.603736213326705,
"density_atomic": 0.07223549512781263,
"volume": 387.6210711985448,
"volume_molar": 8.336816615355783,
"formula_full": "Na2 Nb4 Bi4 O18",
"formula_reduced": "NaNb2Bi2O9",
"formula_anonymous": "AB2C2D9",
"energy": -213.90464288,
"energy_per_atom": -7.639451531428572,
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"updated_at": "2021-11-28T01:35:43.373000Z",
"spacegroup": 36
},
{
"id": "mp-1225193",
"created_at": "2022-09-04T14:42:24.185154Z",
"structure_string": "Gd2 Fe17 N2\n1.0\n4.254179 4.798681 0.000000\n-4.254179 4.798681 0.000000\n0.000000 1.013596 6.389931\nGd Fe N\n2 17 2\ndirect\n0.342869 0.342869 0.340227 Gd\n0.657131 0.657131 0.659773 Gd\n0.712380 0.287620 0.000000 Fe\n0.281988 0.000993 0.715583 Fe\n0.999007 0.718012 0.284417 Fe\n0.718012 0.999007 0.284417 Fe\n0.000993 0.281988 0.715583 Fe\n0.287620 0.712380 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.654978 0.654978 0.145340 Fe\n0.653777 0.148204 0.659884 Fe\n0.148204 0.653777 0.659884 Fe\n0.345022 0.345022 0.854660 Fe\n0.346223 0.851796 0.340116 Fe\n0.851796 0.346223 0.340116 Fe\n0.093359 0.093359 0.091464 Fe\n0.906641 0.906641 0.908536 Fe\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"N"
],
"chemical_system": "Fe-Gd-N",
"density": 8.222557710327568,
"density_atomic": 0.08049251377486376,
"volume": 260.89382745253374,
"volume_molar": 7.481615963496716,
"formula_full": "Gd2 Fe17 N2",
"formula_reduced": "Gd2Fe17N2",
"formula_anonymous": "A2B2C17",
"energy": -192.86050414,
"energy_per_atom": -9.183833530476189,
"energy_above_hull": null,
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"energy_uncorrected": -192.13850414000004,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.155000Z",
"spacegroup": 12
},
{
"id": "mp-1266326",
"created_at": "2022-09-04T14:42:24.191322Z",
"structure_string": "Ba1 Al1 Cu1 Sb1 O5\n1.0\n4.014083 -0.000029 0.037784\n-0.000091 4.010396 -0.027179\n0.081200 -0.058264 8.703012\nBa Al Cu Sb O\n1 1 1 1 5\ndirect\n0.994663 0.005053 0.914384 Ba\n0.999755 0.998655 0.334187 Al\n0.498257 0.499641 0.356212 Cu\n0.503609 0.498551 0.675168 Sb\n0.003803 0.497089 0.682779 O\n0.506284 0.998355 0.682958 O\n0.999783 0.499003 0.316968 O\n0.499055 0.998868 0.318720 O\n0.494785 0.504782 0.906540 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Al",
"Cu",
"Sb",
"O"
],
"chemical_system": "Al-Ba-Cu-O-Sb",
"density": 5.092601505654696,
"density_atomic": 0.06424763843858025,
"volume": 140.08296987606573,
"volume_molar": 9.373326251916751,
"formula_full": "Ba1 Al1 Cu1 Sb1 O5",
"formula_reduced": "BaAlCuSbO5",
"formula_anonymous": "ABCDE5",
"energy": -55.636871580000005,
"energy_per_atom": -6.18187462,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -52.20187158,
"band_gap": 0.0,
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"total_magnetization": 0.0086629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.087000Z",
"spacegroup": 8
},
{
"id": "mp-1215982",
"created_at": "2022-09-04T14:42:24.194971Z",
"structure_string": "Yb3 Fe3 S8\n1.0\n6.650745 -3.708950 0.000000\n6.650745 3.708950 0.000000\n4.582359 0.000000 6.081998\nYb Fe S\n3 3 8\ndirect\n0.000000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.129441 0.129441 0.129441 Fe\n0.870559 0.870559 0.870559 Fe\n0.500000 0.500000 0.500000 Fe\n0.244863 0.244863 0.244863 S\n0.747776 0.270231 0.270231 S\n0.270231 0.270231 0.747776 S\n0.270231 0.747776 0.270231 S\n0.755137 0.755137 0.755137 S\n0.252224 0.729769 0.729769 S\n0.729769 0.729769 0.252224 S\n0.729769 0.252224 0.729769 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Fe",
"S"
],
"chemical_system": "Fe-S-Yb",
"density": 5.2196794647488565,
"density_atomic": 0.046658469804147285,
"volume": 300.0527033733883,
"volume_molar": 12.90685439380765,
"formula_full": "Yb3 Fe3 S8",
"formula_reduced": "Yb3Fe3S8",
"formula_anonymous": "A3B3C8",
"energy": -79.43221575,
"energy_per_atom": -5.6737296964285715,
"energy_above_hull": null,
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"energy_uncorrected": -75.40821575,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.6184883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.566000Z",
"spacegroup": 166
},
{
"id": "mp-770710",
"created_at": "2022-09-04T14:42:20.550534Z",
"structure_string": "Li3 Mn7 O16\n1.0\n9.614208 -2.915093 0.000000\n9.614208 2.915093 0.000000\n8.730332 0.000000 4.971123\nLi Mn O\n3 7 16\ndirect\n0.311049 0.311049 0.311049 Li\n0.189229 0.189229 0.189229 Li\n0.810331 0.810331 0.810331 Li\n0.255065 0.744920 0.744920 Mn\n0.001008 0.001008 0.001008 Mn\n0.744920 0.255065 0.744920 Mn\n0.254033 0.746939 0.254033 Mn\n0.744920 0.744920 0.255065 Mn\n0.746939 0.254033 0.254033 Mn\n0.254033 0.254033 0.746939 Mn\n0.390978 0.390978 0.865151 O\n0.390978 0.865151 0.390978 O\n0.880327 0.880327 0.880327 O\n0.381733 0.381733 0.381733 O\n0.103408 0.661166 0.103408 O\n0.661166 0.103408 0.103408 O\n0.103408 0.103408 0.661166 O\n0.135639 0.608580 0.608580 O\n0.335438 0.899120 0.899120 O\n0.899120 0.899120 0.335438 O\n0.865151 0.390978 0.390978 O\n0.899120 0.335438 0.899120 O\n0.120029 0.120029 0.120029 O\n0.617316 0.617316 0.617316 O\n0.608580 0.135639 0.608580 O\n0.608580 0.608580 0.135639 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9413911328017286,
"density_atomic": 0.09330886678372194,
"volume": 278.6444728802107,
"volume_molar": 6.45398552954089,
"formula_full": "Li3 Mn7 O16",
"formula_reduced": "Li3Mn7O16",
"formula_anonymous": "A3B7C16",
"energy": -198.08091146,
"energy_per_atom": -7.618496594615385,
"energy_above_hull": null,
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"energy_uncorrected": -175.41291146,
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"updated_at": "2021-11-28T01:35:46.930000Z",
"spacegroup": 160
},
{
"id": "mp-626305",
"created_at": "2022-09-04T14:42:24.221628Z",
"structure_string": "Fe16 H16 O32\n1.0\n11.216604 0.087750 -0.799436\n0.047689 5.738086 -0.004559\n-0.110764 -0.004611 11.816293\nFe H O\n16 16 32\ndirect\n0.341733 0.023898 0.093444 Fe\n0.150717 0.997683 0.650168 Fe\n0.849795 0.200165 0.569113 Fe\n0.674603 0.255313 0.127493 Fe\n0.667431 0.036742 0.859359 Fe\n0.867909 0.979608 0.303940 Fe\n0.172027 0.213211 0.388221 Fe\n0.375818 0.224387 0.813192 Fe\n0.346249 0.517686 0.103277 Fe\n0.153890 0.471561 0.654023 Fe\n0.857526 0.740031 0.575581 Fe\n0.721166 0.762892 0.122251 Fe\n0.663310 0.513880 0.860063 Fe\n0.889345 0.501351 0.309664 Fe\n0.174268 0.706544 0.391531 Fe\n0.345680 0.764612 0.813642 Fe\n0.020694 0.971240 0.459332 H\n0.371150 0.962260 0.607312 H\n0.754557 0.438938 0.693956 H\n0.929257 0.220410 0.128057 H\n0.714592 0.895509 0.685978 H\n0.624871 0.989434 0.303288 H\n0.488893 0.280109 0.017033 H\n0.232425 0.329077 0.221441 H\n0.368763 0.473427 0.622443 H\n0.229007 0.468369 0.916340 H\n0.522219 0.792894 0.939109 H\n0.005764 0.471633 0.510135 H\n0.653371 0.454692 0.319597 H\n0.197742 0.771538 0.188800 H\n0.518947 0.702772 0.202736 H\n0.116069 0.838259 0.840163 H\n0.265068 0.956874 0.359692 O\n0.048476 0.969385 0.380219 O\n0.339799 0.991587 0.680773 O\n0.345378 0.002055 0.933056 O\n0.763313 0.272607 0.829172 O\n0.545661 0.269744 0.841043 O\n0.875661 0.232958 0.189721 O\n0.839674 0.225340 0.404899 O\n0.732533 0.959422 0.611294 O\n0.980499 0.976465 0.601982 O\n0.674066 0.001642 0.239090 O\n0.682270 0.022389 0.016452 O\n0.236379 0.283730 0.140237 O\n0.474082 0.281611 0.098549 O\n0.146507 0.239621 0.756986 O\n0.173142 0.227953 0.542470 O\n0.271274 0.456386 0.360577 O\n0.055360 0.471962 0.368537 O\n0.334803 0.484240 0.696113 O\n0.315581 0.491790 0.926290 O\n0.752720 0.768435 0.834152 O\n0.534965 0.765647 0.858431 O\n0.882141 0.750914 0.190636 O\n0.836832 0.753183 0.411074 O\n0.752163 0.473463 0.611489 O\n0.981959 0.476255 0.590327 O\n0.669325 0.497991 0.242475 O\n0.682311 0.497934 0.026448 O\n0.228937 0.758398 0.113217 O\n0.456401 0.755349 0.144677 O\n0.157780 0.772053 0.777511 O\n0.176772 0.729165 0.558560 O\n",
"nsites": 64,
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"elements": [
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"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.106303165928749,
"density_atomic": 0.08421487261778401,
"volume": 759.960776648908,
"volume_molar": 7.150923076654133,
"formula_full": "Fe16 H16 O32",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -429.50479832,
"energy_per_atom": -6.71101247375,
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"updated_at": "2021-11-28T01:35:47.407000Z",
"spacegroup": 1
},
{
"id": "mp-707454",
"created_at": "2022-09-04T14:42:24.231872Z",
"structure_string": "Li8 H96 N32\n1.0\n-7.527402 7.527402 7.527402\n7.527402 -7.527402 7.527402\n7.527402 7.527402 -7.527402\nLi H N\n8 96 32\ndirect\n0.500000 0.000000 0.756033 Li\n0.756033 0.500000 0.000000 Li\n0.000000 0.756033 0.500000 Li\n0.743967 0.743967 0.743967 Li\n0.256033 0.500000 0.000000 Li\n0.500000 0.000000 0.256033 Li\n0.000000 0.256033 0.500000 Li\n0.243967 0.243967 0.243967 Li\n0.460483 0.048888 0.563970 H\n0.515082 0.451112 0.911595 H\n0.039517 0.603487 0.588405 H\n0.984918 0.896513 0.936030 H\n0.063970 0.548888 0.960483 H\n0.411595 0.951112 0.015082 H\n0.088405 0.103487 0.539517 H\n0.436030 0.396513 0.484918 H\n0.563970 0.460483 0.048888 H\n0.911595 0.515082 0.451112 H\n0.588405 0.039517 0.603487 H\n0.936030 0.984918 0.896513 H\n0.960483 0.063970 0.548888 H\n0.015082 0.411595 0.951112 H\n0.539517 0.088405 0.103487 H\n0.484918 0.436030 0.396513 H\n0.048888 0.563970 0.460483 H\n0.451112 0.911595 0.515082 H\n0.603487 0.588405 0.039517 H\n0.896513 0.936030 0.984918 H\n0.548888 0.960483 0.063970 H\n0.951112 0.015082 0.411595 H\n0.103487 0.539517 0.088405 H\n0.396513 0.484918 0.436030 H\n0.424793 0.168743 0.777656 H\n0.608913 0.331257 0.756050 H\n0.075207 0.852863 0.743950 H\n0.891087 0.647137 0.722344 H\n0.277656 0.668743 0.924793 H\n0.256050 0.831257 0.108913 H\n0.243950 0.352863 0.575207 H\n0.222344 0.147137 0.391087 H\n0.777656 0.424793 0.168743 H\n0.756050 0.608913 0.331257 H\n0.743950 0.075207 0.852863 H\n0.722344 0.891087 0.647137 H\n0.924793 0.277656 0.668743 H\n0.108913 0.256050 0.831257 H\n0.575207 0.243950 0.352863 H\n0.391087 0.222344 0.147137 H\n0.168743 0.777656 0.424793 H\n0.331257 0.756050 0.608913 H\n0.852863 0.743950 0.075207 H\n0.647137 0.722344 0.891087 H\n0.668743 0.924793 0.277656 H\n0.831257 0.108913 0.256050 H\n0.352863 0.575207 0.243950 H\n0.147137 0.391087 0.222344 H\n0.535404 0.219165 0.918460 H\n0.699295 0.280835 0.816238 H\n0.964596 0.883057 0.683762 H\n0.800705 0.616943 0.581540 H\n0.418460 0.719165 0.035404 H\n0.316238 0.780835 0.199295 H\n0.183762 0.383057 0.464596 H\n0.081540 0.116943 0.300705 H\n0.918460 0.535404 0.219165 H\n0.816238 0.699295 0.280835 H\n0.683762 0.964596 0.883057 H\n0.581540 0.800705 0.616943 H\n0.035404 0.418460 0.719165 H\n0.199295 0.316238 0.780835 H\n0.464596 0.183762 0.383057 H\n0.300705 0.081540 0.116943 H\n0.219165 0.918460 0.535404 H\n0.280835 0.816238 0.699295 H\n0.883057 0.683762 0.964596 H\n0.616943 0.581540 0.800705 H\n0.719165 0.035404 0.418460 H\n0.780835 0.199295 0.316238 H\n0.383057 0.464596 0.183762 H\n0.116943 0.300705 0.081540 H\n0.393088 0.112606 0.865696 H\n0.753090 0.387394 0.780482 H\n0.106912 0.972608 0.719518 H\n0.746910 0.527392 0.634304 H\n0.365696 0.612606 0.893088 H\n0.280482 0.887394 0.253090 H\n0.219518 0.472608 0.606912 H\n0.134304 0.027392 0.246910 H\n0.865696 0.393088 0.112606 H\n0.780482 0.753090 0.387394 H\n0.719518 0.106912 0.972608 H\n0.634304 0.746910 0.527392 H\n0.893088 0.365696 0.612606 H\n0.253090 0.280482 0.887394 H\n0.606912 0.219518 0.472608 H\n0.246910 0.134304 0.027392 H\n0.112606 0.865696 0.393088 H\n0.387394 0.780482 0.753090 H\n0.972608 0.719518 0.106912 H\n0.527392 0.634304 0.746910 H\n0.612606 0.893088 0.365696 H\n0.887394 0.253090 0.280482 H\n0.472608 0.606912 0.219518 H\n0.027392 0.246910 0.134304 H\n0.500000 0.000000 0.592522 N\n0.592522 0.500000 0.000000 N\n0.000000 0.592522 0.500000 N\n0.907478 0.907478 0.907478 N\n0.092522 0.500000 0.000000 N\n0.500000 0.000000 0.092522 N\n0.000000 0.092522 0.500000 N\n0.407478 0.407478 0.407478 N\n0.458787 0.139278 0.838719 N\n0.699441 0.360722 0.819509 N\n0.041213 0.879932 0.680491 N\n0.800559 0.620068 0.661281 N\n0.338719 0.639278 0.958787 N\n0.319509 0.860722 0.199441 N\n0.180491 0.379932 0.541213 N\n0.161281 0.120068 0.300559 N\n0.838719 0.458787 0.139278 N\n0.819509 0.699441 0.360722 N\n0.680491 0.041213 0.879932 N\n0.661281 0.800559 0.620068 N\n0.958787 0.338719 0.639278 N\n0.199441 0.319509 0.860722 N\n0.541213 0.180491 0.379932 N\n0.300559 0.161281 0.120068 N\n0.139278 0.838719 0.458787 N\n0.360722 0.819509 0.699441 N\n0.879932 0.680491 0.041213 N\n0.620068 0.661281 0.800559 N\n0.639278 0.958787 0.338719 N\n0.860722 0.199441 0.319509 N\n0.379932 0.541213 0.180491 N\n0.120068 0.300559 0.161281 N\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Li",
"H",
"N"
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