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{
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"results": [
{
"id": "mp-697128",
"created_at": "2022-09-04T14:39:11.484965Z",
"structure_string": "K1 Ca2 P4 H11 O18\n1.0\n-5.700832 0.000000 0.000000\n2.685314 5.758227 0.000000\n-1.201688 -2.607975 -11.945655\nK Ca P H O\n1 2 4 11 18\ndirect\n0.510884 0.014424 0.465684 K\n0.996640 0.293835 0.094608 Ca\n0.003226 0.699048 0.894514 Ca\n0.858272 0.627182 0.361824 P\n0.499387 0.208628 0.900192 P\n0.504612 0.788044 0.089848 P\n0.165702 0.383286 0.633502 P\n0.010638 0.501045 0.498361 H\n0.968678 0.936263 0.699853 H\n0.734497 0.688233 0.692494 H\n0.523230 0.501893 0.487911 H\n0.633990 0.592034 0.187518 H\n0.376292 0.070435 0.192077 H\n0.623628 0.933183 0.791692 H\n0.367980 0.410010 0.807379 H\n0.262199 0.311081 0.301345 H\n0.023510 0.019435 0.515890 H\n0.043316 0.057055 0.297440 H\n0.949330 0.408079 0.576968 O\n0.752195 0.317308 0.963820 O\n0.858835 0.557522 0.234094 O\n0.850301 0.827520 0.747063 O\n0.903045 0.892677 0.401640 O\n0.534461 0.035250 0.170936 O\n0.533604 0.401952 0.830847 O\n0.580781 0.460503 0.401781 O\n0.245542 0.138089 0.963736 O\n0.761551 0.855935 0.029245 O\n0.438706 0.536725 0.596254 O\n0.470253 0.605014 0.166095 O\n0.116759 0.105654 0.593113 O\n0.464911 0.966531 0.813374 O\n0.152665 0.167271 0.247943 O\n0.141011 0.427618 0.760769 O\n0.254773 0.672555 0.023673 O\n0.068895 0.588885 0.416048 O\n",
"nsites": 36,
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"Ca",
"P",
"H",
"O"
],
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"density_atomic": 0.0918048253141707,
"volume": 392.13625075590835,
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"formula_full": "K1 Ca2 P4 H11 O18",
"formula_reduced": "KCa2P4H11O18",
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"energy": -232.6732187,
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"updated_at": "2021-11-28T01:34:24.135000Z",
"spacegroup": 1
},
{
"id": "mp-1096787",
"created_at": "2022-09-04T14:39:39.512555Z",
"structure_string": "Al2 Zn2 S5\n1.0\n15.101755 -1.859230 0.000000\n15.101755 1.859230 0.000000\n14.872859 0.000000 3.212135\nAl Zn S\n2 2 5\ndirect\n0.104267 0.104267 0.104267 Al\n0.922976 0.922976 0.922976 Al\n0.688946 0.688946 0.688946 Zn\n0.517137 0.517137 0.517137 Zn\n0.005479 0.005479 0.005479 S\n0.467352 0.467352 0.467352 S\n0.608052 0.608052 0.608052 S\n0.745336 0.745336 0.745336 S\n0.872455 0.872455 0.872455 S\n",
"nsites": 9,
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"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 3.1770012129718177,
"density_atomic": 0.04989513309920025,
"volume": 180.37831429583375,
"volume_molar": 12.069595541567015,
"formula_full": "Al2 Zn2 S5",
"formula_reduced": "Al2Zn2S5",
"formula_anonymous": "A2B2C5",
"energy": -40.88333276,
"energy_per_atom": -4.542592528888889,
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"updated_at": "2021-11-28T01:34:24.136000Z",
"spacegroup": 160
},
{
"id": "mp-764088",
"created_at": "2022-09-04T14:39:35.942250Z",
"structure_string": "Li6 Co2 O1 F11\n1.0\n5.126991 0.012653 -0.001036\n-2.560566 1.515027 4.569131\n2.545292 -7.166773 4.433207\nLi Co O F\n6 2 1 11\ndirect\n0.109613 0.349774 0.081551 Li\n0.178947 0.873261 0.568265 Li\n0.342715 0.893350 0.166768 Li\n0.370127 0.378533 0.682628 Li\n0.850692 0.151910 0.437748 Li\n0.632410 0.096476 0.813303 Li\n0.660761 0.643090 0.321845 Co\n0.840170 0.605466 0.925888 Co\n0.613352 0.626618 0.134109 O\n0.041256 0.022291 0.227363 F\n0.049385 0.519592 0.726903 F\n0.447212 0.856638 0.358397 F\n0.282570 0.309983 0.455487 F\n0.233562 0.766192 0.969922 F\n0.750604 0.725334 0.516025 F\n0.742775 0.226408 0.022815 F\n0.441748 0.387651 0.890966 F\n0.542008 0.124837 0.624917 F\n0.930893 0.480770 0.279105 F\n0.919974 0.934551 0.795477 F\n",
"nsites": 20,
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"elements": [
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"Co",
"O",
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],
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"density_atomic": 0.09871722189386671,
"volume": 202.59889425882028,
"volume_molar": 6.100395295234858,
"formula_full": "Li6 Co2 O1 F11",
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"updated_at": "2021-11-28T01:34:24.137000Z",
"spacegroup": 1
},
{
"id": "mp-1062306",
"created_at": "2022-09-04T14:39:25.707863Z",
"structure_string": "Mn1 Si1 Ni1\n1.0\n0.000000 2.730943 2.730943\n2.730943 0.000000 2.730943\n2.730943 2.730943 0.000000\nMn Si Ni\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Mn-Ni-Si",
"density": 5.777008099295662,
"density_atomic": 0.07364671025961193,
"volume": 40.73501707577574,
"volume_molar": 8.177066889710837,
"formula_full": "Mn1 Si1 Ni1",
"formula_reduced": "MnSiNi",
"formula_anonymous": "ABC",
"energy": -21.04818553,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.142000Z",
"spacegroup": 216
},
{
"id": "mp-567823",
"created_at": "2022-09-04T14:39:45.379514Z",
"structure_string": "K12 C24 N36\n1.0\n12.136704 0.000000 0.000000\n0.000000 3.874209 0.000000\n0.000000 2.964669 24.667723\nK C N\n12 24 36\ndirect\n0.650625 0.578489 0.487480 K\n0.997088 0.885915 0.758773 K\n0.412845 0.635048 0.899253 K\n0.587155 0.364952 0.100747 K\n0.502912 0.885915 0.258773 K\n0.087155 0.635048 0.399253 K\n0.849375 0.578489 0.987480 K\n0.150625 0.421511 0.012520 K\n0.349375 0.421511 0.512520 K\n0.497088 0.114085 0.741227 K\n0.912845 0.364952 0.600747 K\n0.002912 0.114085 0.241227 K\n0.491999 0.086633 0.403298 C\n0.247905 0.289189 0.292314 C\n0.323550 0.766396 0.119351 C\n0.508001 0.913367 0.596702 C\n0.143944 0.722154 0.148134 C\n0.629345 0.027103 0.968365 C\n0.370655 0.972897 0.031635 C\n0.215643 0.537509 0.706174 C\n0.991999 0.913367 0.096702 C\n0.784357 0.462491 0.293826 C\n0.284357 0.537509 0.206174 C\n0.176450 0.766396 0.619351 C\n0.870655 0.027103 0.468365 C\n0.676450 0.233604 0.880649 C\n0.752095 0.710811 0.707686 C\n0.856056 0.277846 0.851866 C\n0.747905 0.710811 0.207686 C\n0.643944 0.277846 0.351866 C\n0.823550 0.233604 0.380649 C\n0.008001 0.086633 0.903298 C\n0.252095 0.289189 0.792314 C\n0.715643 0.462491 0.793826 C\n0.129345 0.972897 0.531635 C\n0.356056 0.722154 0.648134 C\n0.466752 0.772382 0.642048 N\n0.149409 0.080089 0.485779 N\n0.649409 0.919911 0.014221 N\n0.533248 0.227618 0.357952 N\n0.862777 0.366638 0.331539 N\n0.350591 0.080089 0.985779 N\n0.850591 0.919911 0.514221 N\n0.174640 0.581499 0.198301 N\n0.814068 0.814181 0.672469 N\n0.185932 0.185819 0.327531 N\n0.314068 0.185819 0.827531 N\n0.321629 0.389331 0.255610 N\n0.325360 0.581499 0.698301 N\n0.685932 0.814181 0.172469 N\n0.785014 0.188544 0.893485 N\n0.598202 0.142039 0.919571 N\n0.098202 0.857961 0.580429 N\n0.901798 0.142039 0.419571 N\n0.401798 0.857961 0.080429 N\n0.825360 0.418501 0.801699 N\n0.674640 0.418501 0.301699 N\n0.678371 0.610669 0.744390 N\n0.362777 0.633362 0.168461 N\n0.285014 0.811456 0.606515 N\n0.445530 0.958036 0.442802 N\n0.821629 0.610669 0.244390 N\n0.714986 0.188544 0.393485 N\n0.637223 0.366638 0.831539 N\n0.033248 0.772382 0.142048 N\n0.054470 0.958036 0.942802 N\n0.178371 0.389331 0.755610 N\n0.554470 0.041964 0.557198 N\n0.214986 0.811456 0.106515 N\n0.966752 0.227618 0.857952 N\n0.945530 0.041964 0.057198 N\n0.137223 0.633362 0.668461 N\n",
"nsites": 72,
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"elements": [
"K",
"C",
"N"
],
"chemical_system": "C-K-N",
"density": 1.8062781202246745,
"density_atomic": 0.06207541442228506,
"volume": 1159.8794896510915,
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"formula_full": "K12 C24 N36",
"formula_reduced": "KC2N3",
"formula_anonymous": "AB2C3",
"energy": -562.79303945,
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"updated_at": "2021-11-28T01:34:24.147000Z",
"spacegroup": 14
},
{
"id": "mp-726237",
"created_at": "2022-09-04T14:39:05.772379Z",
"structure_string": "Rb8 Tl4 Cl20 O4\n1.0\n7.897387 0.000000 0.000000\n0.000000 10.488828 0.000000\n0.000000 0.000000 13.660420\nRb Tl Cl O\n8 4 20 4\ndirect\n0.683583 0.487079 0.361828 Rb\n0.816417 0.012921 0.861828 Rb\n0.316417 0.987079 0.638172 Rb\n0.183583 0.512921 0.138172 Rb\n0.316417 0.512921 0.638172 Rb\n0.183583 0.987079 0.138172 Rb\n0.683583 0.012921 0.361828 Rb\n0.816417 0.487079 0.861828 Rb\n0.733936 0.750000 0.110084 Tl\n0.766064 0.750000 0.610084 Tl\n0.266064 0.250000 0.889916 Tl\n0.233936 0.250000 0.389916 Tl\n0.977463 0.750000 0.986734 Cl\n0.522537 0.750000 0.486734 Cl\n0.022537 0.250000 0.013266 Cl\n0.477463 0.250000 0.513266 Cl\n0.911154 0.750000 0.264904 Cl\n0.588846 0.750000 0.764904 Cl\n0.088846 0.250000 0.735096 Cl\n0.411154 0.250000 0.235096 Cl\n0.422450 0.750000 0.217080 Cl\n0.077550 0.750000 0.717080 Cl\n0.577550 0.250000 0.782920 Cl\n0.922450 0.250000 0.282920 Cl\n0.693629 0.508317 0.101992 Cl\n0.806371 0.991683 0.601992 Cl\n0.306371 0.008317 0.898008 Cl\n0.193629 0.491683 0.398008 Cl\n0.306371 0.491683 0.898008 Cl\n0.193629 0.008317 0.398008 Cl\n0.693629 0.991683 0.101992 Cl\n0.806371 0.508317 0.601992 Cl\n0.464343 0.750000 0.043593 O\n0.035657 0.750000 0.543593 O\n0.535657 0.250000 0.956407 O\n0.964343 0.250000 0.456407 O\n",
"nsites": 36,
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],
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"formula_full": "Rb8 Tl4 Cl20 O4",
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"updated_at": "2021-11-28T01:34:24.149000Z",
"spacegroup": 62
},
{
"id": "mp-1398571",
"created_at": "2022-09-04T14:39:24.632809Z",
"structure_string": "La2 Ti1 Zn1 O6\n1.0\n4.818854 -2.835664 0.000000\n4.818854 2.835664 0.000000\n3.150202 0.000000 4.619370\nLa Ti Zn O\n2 1 1 6\ndirect\n0.750140 0.750140 0.750140 La\n0.249860 0.249860 0.249860 La\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.763073 0.321149 0.160698 O\n0.160698 0.763073 0.321149 O\n0.321149 0.160698 0.763073 O\n0.236927 0.678851 0.839302 O\n0.678851 0.839302 0.236927 O\n0.839302 0.236927 0.678851 O\n",
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"Zn",
"O"
],
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"density": 6.406798859344368,
"density_atomic": 0.07921158741605198,
"volume": 126.24415601565802,
"volume_molar": 7.602600776536934,
"formula_full": "La2 Ti1 Zn1 O6",
"formula_reduced": "La2TiZnO6",
"formula_anonymous": "ABC2D6",
"energy": -82.53161711000001,
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"updated_at": "2021-11-28T01:34:24.154000Z",
"spacegroup": 148
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{
"id": "mp-1201249",
"created_at": "2022-09-04T14:39:13.917763Z",
"structure_string": "Mn2 Fe4 Pb16 F48\n1.0\n5.733357 0.000000 0.000000\n0.000000 9.569576 0.000000\n0.000000 5.150002 19.790962\nMn Fe Pb F\n2 4 16 48\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.498222 0.250840 0.047055 Fe\n0.998222 0.749160 0.452945 Fe\n0.501778 0.749160 0.952945 Fe\n0.001778 0.250840 0.547055 Fe\n0.500070 0.440849 0.411541 Pb\n0.000070 0.559151 0.088459 Pb\n0.499930 0.559151 0.588459 Pb\n0.999930 0.440849 0.911541 Pb\n0.470445 0.824643 0.131374 Pb\n0.970445 0.175357 0.368626 Pb\n0.529555 0.175357 0.868626 Pb\n0.029555 0.824643 0.631374 Pb\n0.501970 0.902247 0.320663 Pb\n0.001970 0.097753 0.179337 Pb\n0.498030 0.097753 0.679337 Pb\n0.998030 0.902247 0.820663 Pb\n0.471546 0.357215 0.225705 Pb\n0.971546 0.642785 0.274295 Pb\n0.528454 0.642785 0.774295 Pb\n0.028454 0.357215 0.725705 Pb\n0.241594 0.125058 0.275406 F\n0.741594 0.874942 0.224594 F\n0.758406 0.874942 0.724594 F\n0.258406 0.125058 0.775406 F\n0.743920 0.132022 0.271461 F\n0.243920 0.867978 0.228539 F\n0.256080 0.867978 0.728539 F\n0.756080 0.132022 0.771461 F\n0.247993 0.391026 0.320972 F\n0.747993 0.608974 0.179028 F\n0.752007 0.608974 0.679028 F\n0.252007 0.391026 0.820972 F\n0.759976 0.391193 0.316324 F\n0.259976 0.608807 0.183676 F\n0.240024 0.608807 0.683676 F\n0.740024 0.391193 0.816324 F\n0.563264 0.645381 0.320611 F\n0.063264 0.354619 0.179389 F\n0.436736 0.354619 0.679389 F\n0.936736 0.645381 0.820611 F\n0.425896 0.136893 0.140227 F\n0.925896 0.863107 0.359773 F\n0.574104 0.863107 0.859773 F\n0.074104 0.136893 0.640227 F\n0.213731 0.366414 0.042471 F\n0.713731 0.633586 0.457529 F\n0.786269 0.633586 0.957529 F\n0.286269 0.366414 0.542471 F\n0.925939 0.339270 0.452864 F\n0.425939 0.660730 0.047136 F\n0.074061 0.660730 0.547136 F\n0.574061 0.339270 0.952864 F\n0.557460 0.144864 0.405448 F\n0.057460 0.855136 0.094552 F\n0.442540 0.855136 0.594552 F\n0.942540 0.144864 0.905448 F\n0.782467 0.126429 0.052711 F\n0.282467 0.873571 0.447289 F\n0.217533 0.873571 0.947289 F\n0.717533 0.126429 0.552711 F\n0.178885 0.622710 0.410892 F\n0.678885 0.377290 0.089108 F\n0.821115 0.377290 0.589108 F\n0.321115 0.622710 0.910892 F\n0.317511 0.106913 0.014438 F\n0.817511 0.893087 0.485562 F\n0.682489 0.893087 0.985562 F\n0.182489 0.106913 0.514438 F\n",
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"F"
],
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"density": 6.973992743009065,
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"volume": 1085.846874763163,
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"formula_full": "Mn2 Fe4 Pb16 F48",
"formula_reduced": "MnFe2Pb8F24",
"formula_anonymous": "AB2C8D24",
"energy": -392.26800787,
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