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{
"id": "mp-1197432",
"created_at": "2022-09-04T14:44:21.823295Z",
"structure_string": "Cs8 Hg8 Cl24\n1.0\n15.707882 0.000000 0.000000\n0.000000 9.552009 0.000000\n0.000000 6.278919 8.993946\nCs Hg Cl\n8 8 24\ndirect\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.752246 0.004326 0.252645 Cs\n0.747754 0.004326 0.752645 Cs\n0.247754 0.995674 0.747355 Cs\n0.252246 0.995674 0.247355 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.743415 0.492921 0.256982 Hg\n0.756585 0.492921 0.756982 Hg\n0.256585 0.507079 0.743018 Hg\n0.243415 0.507079 0.243018 Hg\n0.001534 0.991107 0.287137 Cl\n0.498466 0.991107 0.787137 Cl\n0.998466 0.008893 0.712863 Cl\n0.501534 0.008893 0.212863 Cl\n0.110283 0.225061 0.885257 Cl\n0.389717 0.225061 0.385257 Cl\n0.889717 0.774939 0.114743 Cl\n0.610283 0.774939 0.614743 Cl\n0.866769 0.732188 0.637221 Cl\n0.633231 0.732188 0.137221 Cl\n0.133231 0.267812 0.362779 Cl\n0.366769 0.267812 0.862779 Cl\n0.865454 0.278647 0.361314 Cl\n0.634546 0.278647 0.861314 Cl\n0.134546 0.721353 0.638686 Cl\n0.365454 0.721353 0.138686 Cl\n0.124580 0.760121 0.112650 Cl\n0.375420 0.760121 0.612650 Cl\n0.875420 0.239879 0.887350 Cl\n0.624580 0.239879 0.387350 Cl\n0.250583 0.479352 0.506827 Cl\n0.249417 0.479352 0.006827 Cl\n0.749417 0.520648 0.493173 Cl\n0.750583 0.520648 0.993173 Cl\n",
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{
"id": "mp-1184679",
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"structure_string": "Hg1 Bi3\n1.0\n-2.554213 2.554213 4.635044\n2.554213 -2.554213 4.635044\n2.554213 2.554213 -4.635044\nHg Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.750000 0.250000 0.500000 Bi\n0.250000 0.750000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
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"updated_at": "2021-11-28T01:34:31.121000Z",
"spacegroup": 139
},
{
"id": "mp-1113283",
"created_at": "2022-09-04T14:41:19.880493Z",
"structure_string": "Cs2 In1 Sb1 I6\n1.0\n0.000000 6.289352 6.289352\n6.289352 0.000000 6.289352\n6.289352 6.289352 0.000000\nCs In Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.757533 0.242467 0.242467 I\n0.242467 0.242467 0.757533 I\n0.242467 0.757533 0.757533 I\n0.242467 0.757533 0.242467 I\n0.757533 0.242467 0.757533 I\n0.757533 0.757533 0.242467 I\n",
"nsites": 10,
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"chemical_system": "Cs-I-In-Sb",
"density": 4.217791921424489,
"density_atomic": 0.02009797486900588,
"volume": 497.56256862583274,
"volume_molar": 29.963918251719242,
"formula_full": "Cs2 In1 Sb1 I6",
"formula_reduced": "Cs2InSbI6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:18.356000Z",
"spacegroup": 225
},
{
"id": "mp-1074832",
"created_at": "2022-09-04T14:43:55.144453Z",
"structure_string": "Mg14 Si8\n1.0\n3.642393 0.000000 0.000000\n-0.015341 8.311415 0.000000\n-0.053282 -1.285151 14.976531\nMg Si\n14 8\ndirect\n0.338502 0.117777 0.126767 Mg\n0.343672 0.481145 0.476918 Mg\n0.846941 0.361884 0.622651 Mg\n0.840124 0.599235 0.324268 Mg\n0.338292 0.612289 0.144069 Mg\n0.353703 0.254915 0.780982 Mg\n0.843748 0.757488 0.595173 Mg\n0.843349 0.170504 0.429125 Mg\n0.838034 0.334970 0.991679 Mg\n0.837522 0.848245 0.038530 Mg\n0.341746 0.611794 0.932402 Mg\n0.331703 0.037962 0.924396 Mg\n0.341382 0.836753 0.434880 Mg\n0.345462 0.072788 0.594970 Mg\n0.828137 0.820049 0.837682 Si\n0.840484 0.883942 0.223289 Si\n0.340238 0.323596 0.288743 Si\n0.349447 0.582263 0.701669 Si\n0.849864 0.514727 0.800699 Si\n0.839108 0.365144 0.185548 Si\n0.342010 0.021748 0.297206 Si\n0.326493 0.894379 0.744745 Si\n",
"nsites": 22,
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"elements": [
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"density": 2.0691367064416104,
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"volume": 453.3911098823811,
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"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
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"updated_at": "2021-11-28T01:36:25.128000Z",
"spacegroup": 1
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{
"id": "mp-24419",
"created_at": "2022-09-04T14:42:58.783203Z",
"structure_string": "Sr1 Li1 H3\n1.0\n4.630791 0.000000 0.000000\n0.000000 4.630791 0.000000\n0.000000 0.000000 4.630791\nSr Li H\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "H-Li-Sr",
"density": 1.6317958382207567,
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"volume": 99.30372545490403,
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"formula_full": "Sr1 Li1 H3",
"formula_reduced": "SrLiH3",
"formula_anonymous": "ABC3",
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},
{
"id": "mp-1226335",
"created_at": "2022-09-04T14:39:46.475255Z",
"structure_string": "Cs12 Sn2 Sb6 O1\n1.0\n0.000000 -0.000533 -6.517464\n-6.644443 -11.513762 -0.000944\n-6.644443 11.513762 0.000944\nCs Sn Sb O\n12 2 6 1\ndirect\n0.750506 0.546432 0.092872 Cs\n0.750502 0.546440 0.453560 Cs\n0.750506 0.907128 0.453568 Cs\n0.249494 0.453568 0.907128 Cs\n0.249498 0.453560 0.546440 Cs\n0.249494 0.092872 0.546432 Cs\n0.728414 0.885187 0.770384 Cs\n0.728413 0.885198 0.114802 Cs\n0.728414 0.229616 0.114813 Cs\n0.271586 0.114813 0.229616 Cs\n0.271587 0.114802 0.885198 Cs\n0.271586 0.770384 0.885187 Cs\n0.250708 0.666656 0.333344 Sn\n0.749292 0.333344 0.666656 Sn\n0.749968 0.212616 0.425261 Sb\n0.749961 0.212510 0.787490 Sb\n0.749968 0.574739 0.787384 Sb\n0.250032 0.787384 0.574739 Sb\n0.250039 0.787490 0.212510 Sb\n0.250032 0.425261 0.212616 Sb\n0.500000 0.000000 0.000000 O\n",
"nsites": 21,
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"O"
],
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"density": 4.294274931307551,
"density_atomic": 0.02105885881361285,
"volume": 997.205033086845,
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"formula_full": "Cs12 Sn2 Sb6 O1",
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"energy": -60.62720342,
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"spacegroup": 164
},
{
"id": "mp-1074938",
"created_at": "2022-09-04T14:44:25.187667Z",
"structure_string": "Mg14 Si8\n1.0\n4.260783 0.000000 0.000000\n-0.027350 7.037565 0.000000\n-1.840048 -1.422999 15.147387\nMg Si\n14 8\ndirect\n0.591001 0.883876 0.118950 Mg\n0.230197 0.646178 0.391506 Mg\n0.795664 0.581892 0.535783 Mg\n0.713243 0.289174 0.333407 Mg\n0.589461 0.337393 0.133908 Mg\n0.893040 0.754545 0.733148 Mg\n0.842270 0.275549 0.673016 Mg\n0.758746 0.959259 0.447267 Mg\n0.054157 0.596461 0.037617 Mg\n0.036555 0.077695 0.011709 Mg\n0.507625 0.343421 0.930703 Mg\n0.494471 0.766635 0.897770 Mg\n0.281201 0.279839 0.501970 Mg\n0.334544 0.903586 0.597412 Mg\n0.967996 0.161760 0.841293 Si\n0.121781 0.109005 0.196656 Si\n0.664487 0.631463 0.265593 Si\n0.338714 0.536509 0.647012 Si\n0.981821 0.513336 0.858856 Si\n0.138915 0.765382 0.218382 Si\n0.219115 0.045745 0.350775 Si\n0.441420 0.037706 0.773649 Si\n",
"nsites": 22,
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{
"id": "mp-631554",
"created_at": "2022-09-04T14:44:53.133604Z",
"structure_string": "Na2 Ti1 Au1\n1.0\n0.000000 3.456676 3.456676\n3.456676 0.000000 3.456676\n3.456676 3.456676 0.000000\nNa Ti Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-27233",
"created_at": "2022-09-04T14:41:19.829502Z",
"structure_string": "Sr32 Al32\n1.0\n12.771334 0.000000 0.000000\n0.000000 12.771334 0.000000\n0.000000 0.000000 12.771334\nSr Al\n32 32\ndirect\n0.201681 0.936307 0.981530 Sr\n0.295195 0.704805 0.204805 Sr\n0.704805 0.204805 0.295195 Sr\n0.795195 0.795195 0.795195 Sr\n0.807760 0.692240 0.307760 Sr\n0.692240 0.307760 0.807760 Sr\n0.307760 0.807760 0.692240 Sr\n0.192240 0.192240 0.192240 Sr\n0.018470 0.701681 0.563693 Sr\n0.518470 0.798319 0.436307 Sr\n0.981530 0.201681 0.936307 Sr\n0.798319 0.436307 0.518470 Sr\n0.936307 0.981530 0.201681 Sr\n0.436307 0.518470 0.798319 Sr\n0.701681 0.563693 0.018470 Sr\n0.563693 0.018470 0.701681 Sr\n0.204805 0.295195 0.704805 Sr\n0.298319 0.063693 0.481530 Sr\n0.063693 0.481530 0.298319 Sr\n0.481530 0.298319 0.063693 Sr\n0.302788 0.562235 0.498777 Sr\n0.802788 0.937765 0.501223 Sr\n0.697212 0.062235 0.001223 Sr\n0.937765 0.501223 0.802788 Sr\n0.001223 0.697212 0.062235 Sr\n0.501223 0.802788 0.937765 Sr\n0.562235 0.498777 0.302788 Sr\n0.498777 0.302788 0.562235 Sr\n0.062235 0.001223 0.697212 Sr\n0.437765 0.998777 0.197212 Sr\n0.998777 0.197212 0.437765 Sr\n0.197212 0.437765 0.998777 Sr\n0.064205 0.435795 0.564205 Al\n0.435795 0.564205 0.064205 Al\n0.564205 0.064205 0.435795 Al\n0.935795 0.935795 0.935795 Al\n0.436443 0.063557 0.936443 Al\n0.063557 0.936443 0.436443 Al\n0.936443 0.436443 0.063557 Al\n0.563557 0.563557 0.563557 Al\n0.258542 0.678280 0.923492 Al\n0.758542 0.821720 0.076508 Al\n0.741458 0.178280 0.576508 Al\n0.821720 0.076508 0.758542 Al\n0.576508 0.741458 0.178280 Al\n0.076508 0.758542 0.821720 Al\n0.678280 0.923492 0.258542 Al\n0.236210 0.812633 0.433494 Al\n0.178280 0.576508 0.741458 Al\n0.321720 0.423492 0.241458 Al\n0.423492 0.241458 0.321720 Al\n0.241458 0.321720 0.423492 Al\n0.263790 0.187367 0.933494 Al\n0.763790 0.312633 0.066506 Al\n0.736210 0.687367 0.566506 Al\n0.312633 0.066506 0.763790 Al\n0.566506 0.736210 0.687367 Al\n0.066506 0.763790 0.312633 Al\n0.187367 0.933494 0.263790 Al\n0.933494 0.263790 0.187367 Al\n0.687367 0.566506 0.736210 Al\n0.812633 0.433494 0.236210 Al\n0.433494 0.236210 0.812633 Al\n0.923492 0.258542 0.678280 Al\n",
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{
"id": "mp-1016669",
"created_at": "2022-09-04T14:39:34.576853Z",
"structure_string": "Mg12 B2 Mo2\n1.0\n4.755033 0.000000 0.000000\n0.000000 5.599418 0.000000\n0.000000 0.000000 10.778765\nMg B Mo\n12 2 2\ndirect\n0.500000 0.249103 0.427503 Mg\n0.500000 0.750897 0.427503 Mg\n0.000000 0.755400 0.082171 Mg\n0.000000 0.244600 0.082171 Mg\n0.000000 0.000000 0.323976 Mg\n0.000000 0.500000 0.311064 Mg\n0.500000 0.749103 0.927503 Mg\n0.500000 0.250897 0.927503 Mg\n0.000000 0.255400 0.582171 Mg\n0.000000 0.744600 0.582171 Mg\n0.000000 0.500000 0.823976 Mg\n0.000000 0.000000 0.811064 Mg\n0.500000 0.500000 0.166220 B\n0.500000 0.000000 0.666220 B\n0.500000 0.000000 0.179386 Mo\n0.500000 0.500000 0.679386 Mo\n",
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"formula_full": "Mg12 B2 Mo2",
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"updated_at": "2021-11-28T01:34:28.445000Z",
"spacegroup": 38
},
{
"id": "mp-1233287",
"created_at": "2022-09-04T14:43:23.144798Z",
"structure_string": "Cs7 Ca1 Au5 O2\n1.0\n5.974706 -0.000980 -1.817802\n-1.581221 9.805142 -5.202400\n-0.067540 -0.831112 10.535647\nCs Ca Au O\n7 1 5 2\ndirect\n0.845125 0.533301 0.705268 Cs\n0.487237 0.798116 0.977732 Cs\n0.845125 0.171968 0.705268 Cs\n0.165517 0.355985 0.333068 Cs\n0.165517 0.977082 0.333068 Cs\n0.487237 0.179616 0.977732 Cs\n0.056464 0.553896 0.107791 Cs\n0.813567 0.801828 0.603655 Ca\n0.632133 0.629007 0.258016 Au\n0.290214 0.778643 0.557285 Au\n0.983991 0.983939 0.967878 Au\n0.376596 0.381335 0.762669 Au\n0.667884 0.168786 0.337572 Au\n0.990134 0.807158 0.980249 O\n0.990134 0.173091 0.980249 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Ca",
"Au",
"O"
],
"chemical_system": "Au-Ca-Cs-O",
"density": 5.614318911317446,
"density_atomic": 0.02552038449303221,
"volume": 587.7654391960837,
"volume_molar": 23.59737472468025,
"formula_full": "Cs7 Ca1 Au5 O2",
"formula_reduced": "Cs7CaAu5O2",
"formula_anonymous": "AB2C5D7",
"energy": -43.29093748,
"energy_per_atom": -2.8860624986666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -41.91693748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0094573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.558000Z",
"spacegroup": 8
},
{
"id": "mp-11051",
"created_at": "2022-09-04T14:45:42.923796Z",
"structure_string": "Na16 Sn16\n1.0\n-5.242317 5.242317 8.799593\n5.242317 -5.242317 8.799593\n5.242317 5.242317 -8.799593\nNa Sn\n16 16\ndirect\n0.125000 0.252810 0.627810 Na\n0.002810 0.875000 0.627810 Na\n0.247190 0.375000 0.372190 Na\n0.625000 0.497190 0.372190 Na\n0.625000 0.997190 0.872190 Na\n0.747190 0.375000 0.872190 Na\n0.502810 0.875000 0.127810 Na\n0.125000 0.752810 0.127810 Na\n0.622571 0.622571 0.745142 Na\n0.372571 0.127429 0.500000 Na\n0.627429 0.872571 0.500000 Na\n0.877429 0.877429 0.254858 Na\n0.127429 0.627429 0.754858 Na\n0.377429 0.122571 0.000000 Na\n0.122571 0.377429 0.000000 Na\n0.872571 0.372571 0.245142 Na\n0.934263 0.130040 0.941334 Sn\n0.880040 0.438706 0.695778 Sn\n0.742928 0.184263 0.304222 Sn\n0.315737 0.757072 0.695778 Sn\n0.061294 0.619960 0.304222 Sn\n0.507072 0.311294 0.941334 Sn\n0.369960 0.565737 0.058666 Sn\n0.188706 0.992928 0.058666 Sn\n0.815737 0.119960 0.558666 Sn\n0.869960 0.811294 0.804222 Sn\n0.007072 0.065737 0.195778 Sn\n0.434263 0.492928 0.804222 Sn\n0.688706 0.630040 0.195778 Sn\n0.242928 0.938706 0.558666 Sn\n0.380040 0.684263 0.441334 Sn\n0.561294 0.257072 0.441334 Sn\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Na",
"Sn"
],
"chemical_system": "Na-Sn",
"density": 3.8919664552562265,
"density_atomic": 0.03308116866236707,
"volume": 967.3177004899163,
"volume_molar": 18.204135474968115,
"formula_full": "Na16 Sn16",
"formula_reduced": "NaSn",
"formula_anonymous": "AB",
"energy": -92.3486241,
"energy_per_atom": -2.885894503125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.3486241,
"band_gap": 0.3428999999999997,
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"is_magnetic": false,
"total_magnetization": 0.0016891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.920000Z",
"spacegroup": 142
}
]
}