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{
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"results": [
{
"id": "mp-1210774",
"created_at": "2022-09-04T14:39:10.174499Z",
"structure_string": "Mn3 Zn2 As2 O12\n1.0\n0.000000 3.005518 0.000000\n0.183950 0.000000 7.520093\n12.212695 -1.502759 -2.949460\nMn Zn As O\n3 2 2 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.582424 0.326579 0.164849 Mn\n0.417576 0.673421 0.835151 Mn\n0.209469 0.378425 0.418939 Zn\n0.790531 0.621575 0.581061 Zn\n0.394387 0.161100 0.788774 As\n0.605613 0.838900 0.211227 As\n0.418309 0.381817 0.836618 O\n0.581691 0.618183 0.163382 O\n0.854426 0.081766 0.708852 O\n0.145574 0.918234 0.291148 O\n0.029847 0.256320 0.059694 O\n0.970153 0.743680 0.940306 O\n0.246003 0.652947 0.492006 O\n0.753997 0.347053 0.507994 O\n0.558416 0.978895 0.116831 O\n0.441584 0.021105 0.883169 O\n0.131814 0.339632 0.263628 O\n0.868186 0.660368 0.736372 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 3.812373598690133,
"density_atomic": 0.0684292021169217,
"volume": 277.65923629411327,
"volume_molar": 8.800542127775003,
"formula_full": "Mn3 Zn2 As2 O12",
"formula_reduced": "Mn3Zn2(AsO6)2",
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"energy": -129.11002112,
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"updated_at": "2021-11-28T01:34:33.119000Z",
"spacegroup": 12
},
{
"id": "mp-1205920",
"created_at": "2022-09-04T14:39:10.205522Z",
"structure_string": "Er3 Al3 Co1 Ge2\n1.0\n3.446593 -5.969674 0.000000\n3.446593 5.969674 0.000000\n0.000000 0.000000 4.151290\nEr Al Co Ge\n3 3 1 2\ndirect\n0.596465 0.000000 0.000000 Er\n0.000000 0.596465 0.000000 Er\n0.403535 0.403535 0.000000 Er\n0.227086 0.000000 0.500000 Al\n0.000000 0.227086 0.500000 Al\n0.772914 0.772914 0.500000 Al\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n",
"nsites": 9,
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"elements": [
"Er",
"Al",
"Co",
"Ge"
],
"chemical_system": "Al-Co-Er-Ge",
"density": 7.649519724274315,
"density_atomic": 0.0526852231197628,
"volume": 170.82588754614198,
"volume_molar": 11.4304171139422,
"formula_full": "Er3 Al3 Co1 Ge2",
"formula_reduced": "Er3Al3CoGe2",
"formula_anonymous": "AB2C3D3",
"energy": -47.93589544,
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"updated_at": "2021-11-28T01:34:30.502000Z",
"spacegroup": 189
},
{
"id": "mp-1218807",
"created_at": "2022-09-04T14:39:07.952751Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n2.855009 4.940842 0.000000\n-2.855009 4.940842 0.000000\n0.000000 3.298466 4.660618\nSr Hf Ti O\n2 1 1 6\ndirect\n0.750016 0.750016 0.249236 Sr\n0.249984 0.249984 0.750764 Sr\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Ti\n0.267267 0.755171 0.232539 O\n0.244829 0.732733 0.767461 O\n0.732733 0.244829 0.767461 O\n0.755171 0.267267 0.232539 O\n0.256204 0.256204 0.267153 O\n0.743796 0.743796 0.732847 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sr-Ti",
"density": 6.284080752611813,
"density_atomic": 0.07605329743624618,
"volume": 131.48673807842167,
"volume_molar": 7.918316447815071,
"formula_full": "Sr2 Hf1 Ti1 O6",
"formula_reduced": "Sr2HfTiO6",
"formula_anonymous": "ABC2D6",
"energy": -87.5587476,
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"total_magnetization": 3.2e-05,
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"updated_at": "2021-11-28T01:34:30.288000Z",
"spacegroup": 12
},
{
"id": "mp-769550",
"created_at": "2022-09-04T14:39:12.582607Z",
"structure_string": "Li4 Mn10 Fe4 O24\n1.0\n4.226096 4.229947 0.000000\n-4.226096 4.229947 0.000000\n0.000000 4.174491 13.043167\nLi Mn Fe O\n4 10 4 24\ndirect\n0.036832 0.293364 0.914769 Li\n0.628613 0.362361 0.754078 Li\n0.293364 0.036832 0.414769 Li\n0.362361 0.628613 0.254078 Li\n0.492822 0.499652 0.003670 Mn\n0.334867 0.834378 0.832358 Mn\n0.833267 0.834442 0.833653 Mn\n0.167406 0.168931 0.661556 Mn\n0.170696 0.661994 0.663989 Mn\n0.499652 0.492822 0.503670 Mn\n0.834442 0.833267 0.333653 Mn\n0.834378 0.334867 0.332358 Mn\n0.661994 0.170696 0.163989 Mn\n0.168931 0.167406 0.161556 Mn\n0.499020 0.007338 0.001287 Fe\n0.706477 0.966473 0.583574 Fe\n0.007338 0.499020 0.501287 Fe\n0.966473 0.706477 0.083574 Fe\n0.747293 0.770190 0.003602 O\n0.271473 0.743398 0.001266 O\n0.575503 0.047018 0.846486 O\n0.578120 0.607760 0.847694 O\n0.095206 0.063860 0.814186 O\n0.091962 0.622889 0.816653 O\n0.390085 0.917224 0.661305 O\n0.924317 0.940868 0.666208 O\n0.406647 0.386378 0.655293 O\n0.956856 0.413798 0.661754 O\n0.224679 0.246405 0.513823 O\n0.257805 0.710251 0.512212 O\n0.770190 0.747293 0.503602 O\n0.743398 0.271473 0.501266 O\n0.047018 0.575503 0.346486 O\n0.607760 0.578120 0.347694 O\n0.622889 0.091962 0.316653 O\n0.063860 0.095206 0.314186 O\n0.917224 0.390085 0.161305 O\n0.940868 0.924317 0.166208 O\n0.386378 0.406647 0.155293 O\n0.413798 0.956856 0.161754 O\n0.710251 0.257805 0.012212 O\n0.246405 0.224679 0.013823 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.2179411176216375,
"density_atomic": 0.09006622406728128,
"volume": 466.3235350981868,
"volume_molar": 6.686347543004956,
"formula_full": "Li4 Mn10 Fe4 O24",
"formula_reduced": "Li2Mn5(FeO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -334.02240221,
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"updated_at": "2021-11-28T01:34:39.522000Z",
"spacegroup": 9
},
{
"id": "mp-1215056",
"created_at": "2022-09-04T14:39:07.956498Z",
"structure_string": "Ba3 Mn15 S18 O72\n1.0\n7.441670 -12.889351 0.000000\n7.441670 12.889351 0.000000\n0.000000 0.000000 7.715777\nBa Mn S O\n3 15 18 72\ndirect\n0.666667 0.333333 0.997804 Ba\n0.333333 0.666667 0.002196 Ba\n0.000000 0.000000 0.500000 Ba\n0.996581 0.345009 0.963264 Mn\n0.003419 0.654991 0.036736 Mn\n0.348428 0.003419 0.963264 Mn\n0.651572 0.996581 0.036736 Mn\n0.654991 0.651572 0.963264 Mn\n0.345009 0.348428 0.036736 Mn\n0.678395 0.681381 0.546995 Mn\n0.321605 0.318619 0.453005 Mn\n0.002986 0.321605 0.546995 Mn\n0.997014 0.678395 0.453005 Mn\n0.318619 0.997014 0.546995 Mn\n0.681381 0.002986 0.453005 Mn\n0.666667 0.333333 0.497149 Mn\n0.333333 0.666667 0.502851 Mn\n0.000000 0.000000 0.000000 Mn\n0.869164 0.097122 0.760111 S\n0.130836 0.902878 0.239889 S\n0.227958 0.130836 0.760111 S\n0.772042 0.869164 0.239889 S\n0.902878 0.772042 0.760111 S\n0.097122 0.227958 0.239889 S\n0.560161 0.794250 0.741725 S\n0.439839 0.205750 0.258275 S\n0.234090 0.439839 0.741725 S\n0.765910 0.560161 0.258275 S\n0.205750 0.765910 0.741725 S\n0.794250 0.234090 0.258275 S\n0.893559 0.462386 0.737753 S\n0.106441 0.537614 0.262247 S\n0.568828 0.106441 0.737753 S\n0.431172 0.893559 0.262247 S\n0.537614 0.431172 0.737753 S\n0.462386 0.568828 0.262247 S\n0.454721 0.704315 0.706833 O\n0.545279 0.295685 0.293167 O\n0.249594 0.545279 0.706833 O\n0.750406 0.454721 0.293167 O\n0.295685 0.750406 0.706833 O\n0.704315 0.249594 0.293167 O\n0.892177 0.505086 0.912742 O\n0.107823 0.494914 0.087258 O\n0.612910 0.107823 0.912742 O\n0.387090 0.892177 0.087258 O\n0.494914 0.387090 0.912742 O\n0.505086 0.612910 0.087258 O\n0.833255 0.056666 0.580679 O\n0.166745 0.943334 0.419321 O\n0.223411 0.166745 0.580679 O\n0.776589 0.833255 0.419321 O\n0.943334 0.776589 0.580679 O\n0.056666 0.223411 0.419321 O\n0.619234 0.078305 0.602087 O\n0.380766 0.921695 0.397913 O\n0.459071 0.380766 0.602087 O\n0.540929 0.619234 0.397913 O\n0.921695 0.540929 0.602087 O\n0.078305 0.459071 0.397913 O\n0.957354 0.080278 0.802605 O\n0.042646 0.919722 0.197395 O\n0.122924 0.042646 0.802605 O\n0.877076 0.957354 0.197395 O\n0.919722 0.877076 0.802605 O\n0.080278 0.122924 0.197395 O\n0.969557 0.423693 0.743752 O\n0.030443 0.576307 0.256248 O\n0.454136 0.030443 0.743752 O\n0.545864 0.969557 0.256248 O\n0.576307 0.545864 0.743752 O\n0.423693 0.454136 0.256248 O\n0.908514 0.211872 0.761467 O\n0.091486 0.788128 0.238533 O\n0.303357 0.091486 0.761467 O\n0.696643 0.908514 0.238533 O\n0.788128 0.696643 0.761467 O\n0.211872 0.303357 0.238533 O\n0.556216 0.843401 0.908002 O\n0.443784 0.156599 0.091998 O\n0.287185 0.443784 0.908002 O\n0.712815 0.556216 0.091998 O\n0.156599 0.712815 0.908002 O\n0.843401 0.287185 0.091998 O\n0.592002 0.866894 0.595745 O\n0.407998 0.133106 0.404255 O\n0.274891 0.407998 0.595745 O\n0.725109 0.592002 0.404255 O\n0.133106 0.725109 0.595745 O\n0.866894 0.274891 0.404255 O\n0.788322 0.372549 0.701801 O\n0.211678 0.627451 0.298199 O\n0.584227 0.211678 0.701801 O\n0.415773 0.788322 0.298199 O\n0.627451 0.415773 0.701801 O\n0.372549 0.584227 0.298199 O\n0.634919 0.754430 0.760134 O\n0.365081 0.245570 0.239866 O\n0.119511 0.365081 0.760134 O\n0.880489 0.634919 0.239866 O\n0.245570 0.880489 0.760134 O\n0.754430 0.119511 0.239866 O\n0.784903 0.043166 0.885657 O\n0.215097 0.956834 0.114343 O\n0.258263 0.215097 0.885657 O\n0.741737 0.784903 0.114343 O\n0.956834 0.741737 0.885657 O\n0.043166 0.258263 0.114343 O\n",
"nsites": 108,
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"elements": [
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"S",
"O"
],
"chemical_system": "Ba-Mn-O-S",
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"density_atomic": 0.07296467203673875,
"volume": 1480.168374437707,
"volume_molar": 8.253502129040978,
"formula_full": "Ba3 Mn15 S18 O72",
"formula_reduced": "BaMn5(SO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -806.9732098200001,
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"updated_at": "2021-11-28T01:34:35.645000Z",
"spacegroup": 147
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{
"id": "mp-570021",
"created_at": "2022-09-04T14:39:12.579822Z",
"structure_string": "Ti12 Tl10 Ag2 Se54\n1.0\n6.703404 -11.610636 0.000000\n6.703404 11.610636 0.000000\n0.000000 0.000000 13.995323\nTi Tl Ag Se\n12 10 2 54\ndirect\n0.984504 0.334462 0.896092 Ti\n0.673186 0.660855 0.636256 Ti\n0.349959 0.015496 0.896092 Ti\n0.339145 0.012331 0.636256 Ti\n0.326814 0.987669 0.136256 Ti\n0.665538 0.650041 0.896092 Ti\n0.015496 0.349959 0.396092 Ti\n0.012331 0.339145 0.136256 Ti\n0.987669 0.326814 0.636256 Ti\n0.660855 0.673186 0.136256 Ti\n0.650041 0.665538 0.396092 Ti\n0.334462 0.984504 0.396092 Ti\n0.666667 0.333333 0.566800 Tl\n0.937792 0.630139 0.766567 Tl\n0.333333 0.666667 0.433420 Tl\n0.307653 0.369861 0.266567 Tl\n0.666667 0.333333 0.933420 Tl\n0.692347 0.062208 0.766567 Tl\n0.630139 0.937792 0.266567 Tl\n0.333333 0.666667 0.066800 Tl\n0.062208 0.692347 0.266567 Tl\n0.369861 0.307653 0.766567 Tl\n0.000000 0.000000 0.011857 Ag\n0.000000 0.000000 0.511857 Ag\n0.550442 0.128742 0.400564 Se\n0.879521 0.204259 0.265921 Se\n0.109025 0.897986 0.121983 Se\n0.840555 0.188636 0.012481 Se\n0.324738 0.120479 0.265921 Se\n0.102014 0.211039 0.121983 Se\n0.788961 0.890975 0.121983 Se\n0.120479 0.324738 0.765921 Se\n0.795506 0.633088 0.511637 Se\n0.341285 0.859130 0.262677 Se\n0.501683 0.188739 0.178614 Se\n0.159445 0.348080 0.512481 Se\n0.651920 0.811364 0.512481 Se\n0.517845 0.658715 0.262677 Se\n0.081680 0.198588 0.391418 Se\n0.188636 0.840555 0.512481 Se\n0.116908 0.918320 0.391418 Se\n0.633088 0.795506 0.011637 Se\n0.188739 0.501683 0.678614 Se\n0.449558 0.578300 0.900564 Se\n0.017977 0.497757 0.521103 Se\n0.897986 0.109025 0.621983 Se\n0.795741 0.675262 0.265921 Se\n0.128742 0.550442 0.900564 Se\n0.890975 0.788961 0.621983 Se\n0.312944 0.811261 0.678614 Se\n0.675262 0.795741 0.765921 Se\n0.348080 0.159445 0.012481 Se\n0.198588 0.081680 0.891418 Se\n0.658715 0.517845 0.762677 Se\n0.498317 0.687056 0.678614 Se\n0.883092 0.801412 0.891418 Se\n0.211039 0.102014 0.621983 Se\n0.162418 0.366912 0.011637 Se\n0.811261 0.312944 0.178614 Se\n0.871258 0.421700 0.400564 Se\n0.482155 0.140870 0.762677 Se\n0.502243 0.520220 0.521103 Se\n0.982023 0.479780 0.021103 Se\n0.204259 0.879521 0.765921 Se\n0.421700 0.871258 0.900564 Se\n0.204494 0.837582 0.011637 Se\n0.497757 0.017977 0.021103 Se\n0.578300 0.449558 0.400564 Se\n0.520220 0.502243 0.021103 Se\n0.837582 0.204494 0.511637 Se\n0.687056 0.498317 0.178614 Se\n0.366912 0.162418 0.511637 Se\n0.918320 0.116908 0.891418 Se\n0.859130 0.341285 0.762677 Se\n0.140870 0.482155 0.262677 Se\n0.479780 0.982023 0.521103 Se\n0.811364 0.651920 0.012481 Se\n0.801412 0.883092 0.391418 Se\n",
"nsites": 78,
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"Se"
],
"chemical_system": "Ag-Se-Ti-Tl",
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"volume": 2178.5339173867205,
"volume_molar": 16.819792180688516,
"formula_full": "Ti12 Tl10 Ag2 Se54",
"formula_reduced": "Ti6Tl5AgSe27",
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"energy": -387.4410028,
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"updated_at": "2021-11-28T01:34:27.673000Z",
"spacegroup": 159
},
{
"id": "mp-1228828",
"created_at": "2022-09-04T14:39:10.166890Z",
"structure_string": "As2 H2 Pb2 O8\n1.0\n6.880097 0.000000 0.000000\n0.000000 4.988690 0.000000\n0.000000 0.568579 5.927779\nAs H Pb O\n2 2 2 8\ndirect\n0.794244 0.506549 0.257523 As\n0.205756 0.506549 0.757523 As\n0.524742 0.480948 0.011510 H\n0.475258 0.480948 0.511510 H\n0.198360 0.996804 0.244614 Pb\n0.801640 0.996804 0.744614 Pb\n0.930781 0.247661 0.387663 O\n0.932351 0.750049 0.106238 O\n0.067649 0.750049 0.606238 O\n0.069219 0.247661 0.887663 O\n0.648572 0.360888 0.056881 O\n0.645282 0.641101 0.447570 O\n0.354718 0.641101 0.947570 O\n0.351428 0.360888 0.556881 O\n",
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"formula_full": "As2 H2 Pb2 O8",
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