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{
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"results": [
{
"id": "mp-1233116",
"created_at": "2022-09-04T14:46:42.715017Z",
"structure_string": "Sr4 Sm2 Mg1 Ta2 O12\n1.0\n4.964237 0.058951 -3.526693\n0.066205 6.325650 -0.010911\n4.790371 0.044417 6.912474\nSr Sm Mg Ta O\n4 2 1 2 12\ndirect\n0.000164 0.474132 0.234478 Sr\n0.996367 0.609085 0.738520 Sr\n0.500446 0.905752 0.258090 Sr\n0.457232 0.901843 0.718477 Sr\n0.995027 0.983128 0.461777 Sm\n0.479010 0.438746 0.005778 Sm\n0.855461 0.169722 0.793044 Mg\n0.015660 0.968534 0.064356 Ta\n0.494967 0.459370 0.498050 Ta\n0.845697 0.115487 0.227919 O\n0.085801 0.983867 0.725145 O\n0.575873 0.508730 0.270304 O\n0.415554 0.497910 0.731634 O\n0.222379 0.720347 0.024067 O\n0.829269 0.398238 0.942989 O\n0.317271 0.218866 0.451879 O\n0.717648 0.746326 0.523573 O\n0.258233 0.164649 0.083986 O\n0.748574 0.913999 0.938170 O\n0.254578 0.687013 0.465337 O\n0.757703 0.280089 0.576803 O\n",
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"formula_full": "Sr4 Sm2 Mg1 Ta2 O12",
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{
"id": "mp-1233423",
"created_at": "2022-09-04T14:46:52.338122Z",
"structure_string": "Ca1 Al4 Tl4 O12\n1.0\n5.633848 -0.016075 0.000000\n-0.028310 6.552596 0.000000\n0.000000 0.000000 7.399843\nCa Al Tl O\n1 4 4 12\ndirect\n0.746781 0.692104 0.250000 Ca\n0.107998 0.449277 0.997826 Al\n0.107998 0.449277 0.502174 Al\n0.405822 0.929324 0.984489 Al\n0.405822 0.929324 0.515511 Al\n0.835800 0.103262 0.750000 Tl\n0.606822 0.595266 0.750000 Tl\n0.537665 0.273597 0.250000 Tl\n0.998637 0.087708 0.250000 Tl\n0.099239 0.486229 0.250000 O\n0.269636 0.198228 0.471868 O\n0.269636 0.198228 0.028132 O\n0.298442 0.667061 0.956936 O\n0.298442 0.667061 0.543064 O\n0.420708 0.917044 0.250000 O\n0.408632 0.002861 0.750000 O\n0.762865 0.436419 0.009376 O\n0.762865 0.436419 0.490624 O\n0.739357 0.887409 0.970112 O\n0.739357 0.887409 0.529888 O\n0.052474 0.381494 0.750000 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.0768747338031526,
"volume": 273.17167762522774,
"volume_molar": 7.8337061633545915,
"formula_full": "Ca1 Al4 Tl4 O12",
"formula_reduced": "CaAl4Tl4O12",
"formula_anonymous": "AB4C4D12",
"energy": -130.18304581,
"energy_per_atom": -6.199192657619048,
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"updated_at": "2021-11-28T01:37:39.267000Z",
"spacegroup": 6
},
{
"id": "mp-1522310",
"created_at": "2022-09-04T14:46:52.966019Z",
"structure_string": "K1 Nd1 Hf2 O6\n1.0\n0.000000 -4.121993 -4.121993\n4.121993 0.000000 -4.121993\n4.121993 -4.121993 0.000000\nK Nd Hf O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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"elements": [
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"Nd",
"Hf",
"O"
],
"chemical_system": "Hf-K-Nd-O",
"density": 7.5434614173571655,
"density_atomic": 0.07139178727927907,
"volume": 140.07213408008383,
"volume_molar": 8.43534107983858,
"formula_full": "K1 Nd1 Hf2 O6",
"formula_reduced": "KNdHf2O6",
"formula_anonymous": "ABC2D6",
"energy": -90.92661298,
"energy_per_atom": -9.092661298,
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"updated_at": "2021-11-28T01:37:41.234000Z",
"spacegroup": 225
},
{
"id": "mp-550944",
"created_at": "2022-09-04T14:46:52.545044Z",
"structure_string": "Sr2 Fe2 Se2 O1 F2\n1.0\n4.075733 0.000000 -0.855765\n-0.179648 4.071780 -0.855605\n-0.047975 -0.049824 9.905084\nSr Fe Se O F\n2 2 2 1 2\ndirect\n0.675537 0.675484 0.351075 Sr\n0.324463 0.324516 0.648924 Sr\n0.999999 0.500000 0.999998 Fe\n0.500001 0.000002 0.000003 Fe\n0.902435 0.902465 0.804869 Se\n0.097566 0.097535 0.195131 Se\n0.500000 0.500000 0.000000 O\n0.750001 0.249992 0.500002 F\n0.249999 0.750008 0.499998 F\n",
"nsites": 9,
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"elements": [
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"Se",
"O",
"F"
],
"chemical_system": "F-Fe-O-Se-Sr",
"density": 5.049978139928863,
"density_atomic": 0.05486763441822937,
"volume": 164.03112865040552,
"volume_molar": 10.975761619493456,
"formula_full": "Sr2 Fe2 Se2 O1 F2",
"formula_reduced": "Sr2Fe2Se2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy": -57.26260627,
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"updated_at": "2021-11-28T01:37:43.431000Z",
"spacegroup": 139
},
{
"id": "mp-765474",
"created_at": "2022-09-04T14:46:42.397512Z",
"structure_string": "Li4 Ni6 P8 O28\n1.0\n-2.760210 6.410052 0.160633\n-4.702271 1.456051 7.201440\n6.326015 1.718054 6.912527\nLi Ni P O\n4 6 8 28\ndirect\n0.005108 0.009896 0.678349 Li\n0.005028 0.509905 0.178425 Li\n0.995015 0.490007 0.821681 Li\n0.994992 0.989940 0.321574 Li\n0.999713 0.500220 0.499976 Ni\n0.487542 0.328077 0.998293 Ni\n0.512415 0.672029 0.001633 Ni\n0.000139 0.999864 0.999892 Ni\n0.487604 0.828259 0.498283 Ni\n0.512656 0.172026 0.501879 Ni\n0.719939 0.856476 0.796386 P\n0.719956 0.356478 0.296377 P\n0.280078 0.643501 0.703607 P\n0.280034 0.143525 0.203616 P\n0.296412 0.151222 0.786697 P\n0.296421 0.651214 0.286720 P\n0.703583 0.348776 0.713338 P\n0.703503 0.848759 0.213282 P\n0.267479 0.235048 0.616119 O\n0.267495 0.735036 0.116122 O\n0.732514 0.264922 0.883905 O\n0.732485 0.764949 0.383883 O\n0.655063 0.913430 0.624249 O\n0.655053 0.413390 0.124243 O\n0.344961 0.586590 0.875748 O\n0.344941 0.086665 0.375740 O\n0.288714 0.779799 0.368888 O\n0.288629 0.279814 0.868854 O\n0.711275 0.720165 0.131109 O\n0.711427 0.220143 0.631182 O\n0.915590 0.878559 0.849546 O\n0.915549 0.378613 0.349568 O\n0.084439 0.621430 0.650450 O\n0.084446 0.121374 0.150432 O\n0.529018 0.989177 0.849762 O\n0.529023 0.489158 0.349771 O\n0.470974 0.510792 0.650232 O\n0.470952 0.010820 0.150226 O\n0.268070 0.828626 0.633779 O\n0.268042 0.328635 0.133759 O\n0.731942 0.671367 0.866208 O\n0.731958 0.171364 0.366221 O\n0.852262 0.436737 0.671107 O\n0.852192 0.936678 0.170986 O\n0.147685 0.063263 0.828943 O\n0.147684 0.563281 0.328959 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.54435643777926,
"density_atomic": 0.0912758499993641,
"volume": 503.96682145737867,
"volume_molar": 6.597737254752441,
"formula_full": "Li4 Ni6 P8 O28",
"formula_reduced": "Li2Ni3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -331.98145514,
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"band_gap": 3.3375000000000004,
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"updated_at": "2021-11-28T01:37:43.830000Z",
"spacegroup": 2
},
{
"id": "mp-1234432",
"created_at": "2022-09-04T14:46:42.512322Z",
"structure_string": "Ca1 Si6 O12\n1.0\n4.863044 1.144355 1.970016\n4.062104 8.937185 2.109394\n0.365160 -0.303349 7.679319\nCa Si O\n1 6 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.469209 0.309825 0.293967 Si\n0.265089 0.170060 0.059694 Si\n0.530791 0.690175 0.706033 Si\n0.734911 0.829940 0.940306 Si\n0.086986 0.292518 0.720615 Si\n0.913014 0.707482 0.279385 Si\n0.722429 0.490215 0.742712 O\n0.042116 0.147895 0.756888 O\n0.277571 0.509785 0.257288 O\n0.957884 0.852105 0.243112 O\n0.372152 0.274745 0.514002 O\n0.221809 0.291745 0.883324 O\n0.103667 0.796674 0.805054 O\n0.600339 0.781682 0.821758 O\n0.896333 0.203325 0.194946 O\n0.399661 0.218318 0.178242 O\n0.778191 0.708255 0.116676 O\n0.627848 0.725255 0.485998 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ca-O-Si",
"density": 2.268728366516887,
"density_atomic": 0.06480277782270033,
"volume": 293.19730786824886,
"volume_molar": 9.293028728608686,
"formula_full": "Ca1 Si6 O12",
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"formula_anonymous": "AB6C12",
"energy": -151.260127,
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"updated_at": "2021-11-28T01:37:48.204000Z",
"spacegroup": 2
},
{
"id": "mp-1234897",
"created_at": "2022-09-04T14:46:42.235698Z",
"structure_string": "Ca1 Sm4 Tm4 O12\n1.0\n6.099046 0.400207 0.373797\n0.568822 9.384424 0.679081\n0.371406 0.478324 5.832108\nCa Sm Tm O\n1 4 4 12\ndirect\n0.298595 0.118003 0.384906 Ca\n0.972413 0.169697 0.965334 Sm\n0.437526 0.727551 0.484364 Sm\n0.611721 0.301123 0.569782 Sm\n0.947949 0.741829 0.026181 Sm\n0.895824 0.942414 0.481831 Tm\n0.053750 0.516697 0.525460 Tm\n0.458007 0.949597 0.917148 Tm\n0.533857 0.511144 0.016959 Tm\n0.039661 0.725020 0.624570 O\n0.244483 0.618996 0.208999 O\n0.163671 0.944242 0.171919 O\n0.374803 0.497273 0.694900 O\n0.311730 0.170732 0.759133 O\n0.471086 0.310465 0.236329 O\n0.608510 0.736491 0.830286 O\n0.676764 0.889314 0.238859 O\n0.766682 0.562684 0.289465 O\n0.758042 0.052942 0.778733 O\n0.836257 0.394405 0.795499 O\n0.934504 0.181884 0.353511 O\n",
"nsites": 21,
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"elements": [
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"O"
],
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"density": 7.608323082878505,
"density_atomic": 0.06375270819957636,
"volume": 329.397771374041,
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"formula_full": "Ca1 Sm4 Tm4 O12",
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"energy": -173.3658213,
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},
{
"id": "mp-27017",
"created_at": "2022-09-04T14:46:41.979784Z",
"structure_string": "Li8 Sn8 P8 O32\n1.0\n5.013303 0.000000 0.000000\n0.000000 8.287835 0.000000\n0.000000 0.000000 18.722521\nLi Sn P O\n8 8 8 32\ndirect\n0.947134 0.011196 0.943870 Li\n0.438344 0.174331 0.346132 Li\n0.938344 0.325669 0.846132 Li\n0.447134 0.488804 0.443870 Li\n0.947134 0.511196 0.556130 Li\n0.438344 0.674331 0.153868 Li\n0.938344 0.825669 0.653868 Li\n0.447134 0.988804 0.056130 Li\n0.467082 0.061401 0.776093 Sn\n0.540172 0.159338 0.555119 Sn\n0.040172 0.340662 0.055119 Sn\n0.967082 0.438599 0.276093 Sn\n0.467082 0.561401 0.723907 Sn\n0.540172 0.659338 0.944881 Sn\n0.040172 0.840662 0.444881 Sn\n0.967082 0.938599 0.223907 Sn\n0.944078 0.207510 0.678632 P\n0.442987 0.235378 0.928976 P\n0.942987 0.264622 0.428976 P\n0.444078 0.292490 0.178632 P\n0.944078 0.707510 0.821368 P\n0.442987 0.735378 0.571024 P\n0.942987 0.764622 0.071024 P\n0.444078 0.792490 0.321368 P\n0.814430 0.055094 0.641661 O\n0.305625 0.097250 0.969662 O\n0.876172 0.102021 0.470733 O\n0.385844 0.144768 0.132497 O\n0.249289 0.179822 0.688109 O\n0.746132 0.213355 0.922509 O\n0.814087 0.222009 0.754963 O\n0.319796 0.252949 0.851803 O\n0.819796 0.247051 0.351803 O\n0.314087 0.277991 0.254963 O\n0.246132 0.286645 0.422509 O\n0.749289 0.320178 0.188109 O\n0.885844 0.355232 0.632497 O\n0.376172 0.397979 0.970733 O\n0.805625 0.402750 0.469663 O\n0.314430 0.444906 0.141661 O\n0.814430 0.555094 0.858339 O\n0.305625 0.597250 0.530338 O\n0.876172 0.602021 0.029267 O\n0.385844 0.644768 0.367503 O\n0.249289 0.679822 0.811891 O\n0.746132 0.713355 0.577491 O\n0.814087 0.722009 0.745037 O\n0.319796 0.752949 0.648197 O\n0.819796 0.747051 0.148197 O\n0.314087 0.777991 0.245037 O\n0.246132 0.786645 0.077491 O\n0.749289 0.820178 0.311891 O\n0.885844 0.855232 0.867503 O\n0.376172 0.897979 0.529267 O\n0.805625 0.902750 0.030338 O\n0.314430 0.944906 0.358339 O\n",
"nsites": 56,
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"elements": [
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],
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"volume": 777.9100395599355,
"volume_molar": 8.365506708655536,
"formula_full": "Li8 Sn8 P8 O32",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -387.36482442,
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"spacegroup": 33
},
{
"id": "mp-1199706",
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"structure_string": "Na16 Si16 H72 O76\n1.0\n9.649586 0.000000 -2.492869\n0.000000 12.518145 0.000000\n0.036140 0.000000 14.982949\nNa Si H O\n16 16 72 76\ndirect\n0.042389 0.876014 0.565848 Na\n0.957611 0.376014 0.934152 Na\n0.957611 0.123986 0.434152 Na\n0.042389 0.623986 0.065848 Na\n0.764153 0.640695 0.557178 Na\n0.235847 0.140695 0.942822 Na\n0.235847 0.359305 0.442822 Na\n0.764153 0.859305 0.057178 Na\n0.308002 0.605634 0.572016 Na\n0.691998 0.105634 0.927984 Na\n0.691998 0.394366 0.427984 Na\n0.308002 0.894366 0.072016 Na\n0.480401 0.877402 0.551694 Na\n0.519599 0.377402 0.948306 Na\n0.519599 0.122598 0.448306 Na\n0.480401 0.622598 0.051694 Na\n0.593581 0.678257 0.732411 Si\n0.406419 0.178257 0.767589 Si\n0.406419 0.321743 0.267589 Si\n0.593581 0.821743 0.232411 Si\n0.855134 0.819433 0.737334 Si\n0.144866 0.319433 0.762666 Si\n0.144866 0.180567 0.262666 Si\n0.855134 0.680567 0.237334 Si\n0.340891 0.828925 0.734864 Si\n0.659109 0.328925 0.765136 Si\n0.659109 0.171075 0.265136 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{
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{
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}