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{
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{
"id": "mp-1184248",
"created_at": "2022-09-04T14:47:25.389663Z",
"structure_string": "Er1 Tm1 Pd2\n1.0\n0.000000 3.468683 3.468683\n3.468683 0.000000 3.468683\n3.468683 3.468683 0.000000\nEr Tm Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
"id": "mp-559208",
"created_at": "2022-09-04T14:47:25.571781Z",
"structure_string": "Sr2 Ti2 Si4 O14\n1.0\n2.705697 -7.345855 0.000000\n2.705697 7.345855 0.000000\n0.000000 0.000000 7.148409\nSr Ti Si O\n2 2 4 14\ndirect\n0.198791 0.801209 0.750000 Sr\n0.801209 0.198791 0.250000 Sr\n0.109048 0.890952 0.250000 Ti\n0.890952 0.109048 0.750000 Ti\n0.391563 0.608437 0.475005 Si\n0.391563 0.608437 0.024995 Si\n0.608437 0.391563 0.975005 Si\n0.608437 0.391563 0.524995 Si\n0.638569 0.361431 0.750000 O\n0.994747 0.005253 0.250000 O\n0.403753 0.096735 0.061586 O\n0.403753 0.096735 0.438414 O\n0.096735 0.403753 0.938414 O\n0.361431 0.638569 0.250000 O\n0.596247 0.903265 0.938414 O\n0.903265 0.596247 0.061586 O\n0.500000 0.500000 0.500000 O\n0.596247 0.903265 0.561586 O\n0.903265 0.596247 0.438414 O\n0.005253 0.994747 0.750000 O\n0.096735 0.403753 0.561586 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 22,
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"elements": [
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"Si",
"O"
],
"chemical_system": "O-Si-Sr-Ti",
"density": 3.5489257502243228,
"density_atomic": 0.07742153552574593,
"volume": 284.1586627106365,
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"formula_full": "Sr2 Ti2 Si4 O14",
"formula_reduced": "SrTiSi2O7",
"formula_anonymous": "ABC2D7",
"energy": -184.85529617,
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"updated_at": "2021-11-28T01:38:07.831000Z",
"spacegroup": 63
},
{
"id": "mp-12072",
"created_at": "2022-09-04T14:47:25.587279Z",
"structure_string": "U1 Au2\n1.0\n2.439614 -4.225536 0.000000\n2.439614 4.225536 0.000000\n0.000000 0.000000 3.015017\nU Au\n1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n",
"nsites": 3,
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"elements": [
"U",
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"chemical_system": "Au-U",
"density": 16.881747933065682,
"density_atomic": 0.048261250506087476,
"volume": 62.16167149712775,
"volume_molar": 12.478211187752775,
"formula_full": "U1 Au2",
"formula_reduced": "UAu2",
"formula_anonymous": "AB2",
"energy": -18.60003623,
"energy_per_atom": -6.200012076666667,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.035000Z",
"spacegroup": 191
},
{
"id": "mp-23425",
"created_at": "2022-09-04T14:47:25.589805Z",
"structure_string": "Cs2 Pb1 Cl6\n1.0\n0.000000 5.421561 5.421561\n5.421561 0.000000 5.421561\n5.421561 5.421561 0.000000\nCs Pb Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pb\n0.762723 0.762723 0.237277 Cl\n0.762723 0.237277 0.762723 Cl\n0.237277 0.762723 0.237277 Cl\n0.237277 0.237277 0.762723 Cl\n0.237277 0.762723 0.762723 Cl\n0.762723 0.237277 0.237277 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Pb",
"Cl"
],
"chemical_system": "Cl-Cs-Pb",
"density": 3.57271613830353,
"density_atomic": 0.028238359841235662,
"volume": 318.7153946121743,
"volume_molar": 21.32609965259399,
"formula_full": "Cs2 Pb1 Cl6",
"formula_reduced": "Cs2PbCl6",
"formula_anonymous": "AB2C6",
"energy": -32.29847141,
"energy_per_atom": -3.588719045555555,
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"band_gap": 1.4541,
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"updated_at": "2021-11-28T01:38:06.934000Z",
"spacegroup": 225
},
{
"id": "mp-1214611",
"created_at": "2022-09-04T14:47:25.773724Z",
"structure_string": "Ba6 Pr2 B18 O36\n1.0\n3.666928 -6.351305 0.000000\n3.666928 6.351305 0.000000\n0.000000 0.000000 17.851760\nBa Pr B O\n6 2 18 36\ndirect\n0.666667 0.333333 0.863860 Ba\n0.333333 0.666667 0.136140 Ba\n0.333333 0.666667 0.363860 Ba\n0.666667 0.333333 0.636140 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.546276 0.837048 0.916655 B\n0.453724 0.162952 0.083345 B\n0.290773 0.453724 0.916655 B\n0.453724 0.162952 0.416655 B\n0.709227 0.546276 0.083345 B\n0.546276 0.837048 0.583345 B\n0.162952 0.709227 0.916655 B\n0.709227 0.546276 0.416655 B\n0.837048 0.290773 0.083345 B\n0.290773 0.453724 0.583345 B\n0.837048 0.290773 0.416655 B\n0.162952 0.709227 0.583345 B\n0.503258 0.622319 0.750000 B\n0.496742 0.377681 0.250000 B\n0.119061 0.496742 0.750000 B\n0.880939 0.503258 0.250000 B\n0.377681 0.880939 0.750000 B\n0.622319 0.119061 0.250000 B\n0.540292 0.831436 0.750000 O\n0.459708 0.168564 0.250000 O\n0.291145 0.459708 0.750000 O\n0.708855 0.540292 0.250000 O\n0.168564 0.708855 0.750000 O\n0.831436 0.291145 0.250000 O\n0.922531 0.335161 0.750000 O\n0.077469 0.664839 0.250000 O\n0.412630 0.077469 0.750000 O\n0.587370 0.922531 0.250000 O\n0.664839 0.587370 0.750000 O\n0.335161 0.412630 0.250000 O\n0.743285 0.999197 0.915192 O\n0.256715 0.000803 0.084808 O\n0.255911 0.256715 0.915192 O\n0.256715 0.000803 0.415192 O\n0.744089 0.743285 0.084808 O\n0.743285 0.999197 0.584808 O\n0.000803 0.744089 0.915192 O\n0.744089 0.743285 0.415192 O\n0.999197 0.255911 0.084808 O\n0.255911 0.256715 0.584808 O\n0.999197 0.255911 0.415192 O\n0.000803 0.744089 0.584808 O\n0.498908 0.625519 0.917747 O\n0.501092 0.374481 0.082253 O\n0.126611 0.501092 0.917747 O\n0.501092 0.374481 0.417747 O\n0.873389 0.498908 0.082253 O\n0.498908 0.625519 0.582253 O\n0.374481 0.873389 0.917747 O\n0.873389 0.498908 0.417747 O\n0.625519 0.126611 0.082253 O\n0.126611 0.501092 0.582253 O\n0.625519 0.126611 0.417747 O\n0.374481 0.873389 0.582253 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
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"Pr",
"B",
"O"
],
"chemical_system": "B-Ba-O-Pr",
"density": 3.747032144576555,
"density_atomic": 0.07456161441791752,
"volume": 831.5270596541844,
"volume_molar": 8.076730643526478,
"formula_full": "Ba6 Pr2 B18 O36",
"formula_reduced": "Ba3Pr(BO2)9",
"formula_anonymous": "AB3C9D18",
"energy": -512.47236404,
"energy_per_atom": -8.265683290967742,
"energy_above_hull": null,
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"energy_uncorrected": -487.74036404,
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"updated_at": "2021-11-28T01:38:08.850000Z",
"spacegroup": 176
},
{
"id": "mp-1195246",
"created_at": "2022-09-04T14:47:25.777754Z",
"structure_string": "Sc8 Te4 Se8 O40\n1.0\n11.221172 0.000000 0.000000\n0.000000 6.632951 0.000000\n0.000000 2.623157 12.594373\nSc Te Se O\n8 4 8 40\ndirect\n0.841119 0.197903 0.589867 Sc\n0.341119 0.802097 0.910133 Sc\n0.158881 0.802097 0.410133 Sc\n0.658881 0.197903 0.089867 Sc\n0.702185 0.743688 0.533436 Sc\n0.202185 0.256312 0.966564 Sc\n0.297815 0.256312 0.466564 Sc\n0.797815 0.743688 0.033436 Sc\n0.976438 0.678988 0.664721 Te\n0.476438 0.321012 0.835279 Te\n0.023562 0.321012 0.335279 Te\n0.523562 0.678988 0.164721 Te\n0.606416 0.292335 0.455140 Se\n0.106416 0.707665 0.044860 Se\n0.393584 0.707665 0.544860 Se\n0.893584 0.292335 0.955140 Se\n0.650833 0.868857 0.780605 Se\n0.150833 0.131143 0.719395 Se\n0.349167 0.131143 0.219395 Se\n0.849167 0.868857 0.280605 Se\n0.857262 0.866403 0.593330 O\n0.357262 0.133597 0.906670 O\n0.142738 0.133597 0.406670 O\n0.642738 0.866403 0.093330 O\n0.080268 0.698794 0.550145 O\n0.580268 0.301206 0.949855 O\n0.919732 0.301206 0.449855 O\n0.419732 0.698794 0.050145 O\n0.879457 0.456108 0.646747 O\n0.379457 0.543892 0.853253 O\n0.120543 0.543892 0.353253 O\n0.620543 0.456108 0.146747 O\n0.685448 0.420840 0.539562 O\n0.185448 0.579160 0.960438 O\n0.314552 0.579160 0.460438 O\n0.814552 0.420840 0.039562 O\n0.691454 0.071966 0.498033 O\n0.191454 0.928034 0.001967 O\n0.308546 0.928034 0.501967 O\n0.808546 0.071966 0.998033 O\n0.475383 0.241001 0.521967 O\n0.975383 0.758999 0.978033 O\n0.524617 0.758999 0.478033 O\n0.024617 0.241001 0.021967 O\n0.628645 0.717273 0.691793 O\n0.128645 0.282727 0.808207 O\n0.371355 0.282727 0.308207 O\n0.871355 0.717273 0.191793 O\n0.721986 0.087539 0.730591 O\n0.221986 0.912461 0.769409 O\n0.278014 0.912461 0.269409 O\n0.778014 0.087539 0.230591 O\n0.730163 0.729854 0.879781 O\n0.230163 0.270146 0.620219 O\n0.269837 0.270146 0.120219 O\n0.769837 0.729854 0.379781 O\n0.517404 0.929184 0.823610 O\n0.017404 0.070816 0.676390 O\n0.482596 0.070816 0.176390 O\n0.982596 0.929184 0.323610 O\n",
"nsites": 60,
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"elements": [
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"O"
],
"chemical_system": "O-Sc-Se-Te",
"density": 3.793908414366985,
"density_atomic": 0.06400732693207373,
"volume": 937.392684179322,
"volume_molar": 9.408517819203503,
"formula_full": "Sc8 Te4 Se8 O40",
"formula_reduced": "Sc2Te(SeO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -421.7436995700001,
"energy_per_atom": -7.029061659500002,
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"updated_at": "2021-11-28T01:38:13.314000Z",
"spacegroup": 14
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{
"id": "mp-1175110",
"created_at": "2022-09-04T14:47:25.778239Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.908895 0.000000 0.000000\n0.000000 5.956859 0.000000\n0.000000 2.824964 12.442913\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.485708 0.015037 Li\n0.000000 0.673056 0.167802 Li\n0.000000 0.324785 0.836824 Li\n0.500000 0.166163 0.667911 Li\n0.000000 0.004130 0.496169 Li\n0.500000 0.849112 0.320886 Li\n0.000000 0.159904 0.168785 Li\n0.500000 0.999291 0.007290 Mn\n0.000000 0.499191 0.498794 Mn\n0.500000 0.331736 0.315636 Co\n0.500000 0.667645 0.672209 Co\n0.000000 0.835804 0.831577 Co\n0.000000 0.778169 0.996858 O\n0.500000 0.922063 0.154079 O\n0.500000 0.591795 0.826844 O\n0.000000 0.433965 0.657071 O\n0.500000 0.282905 0.500020 O\n0.000000 0.102031 0.337317 O\n0.000000 0.219070 0.000080 O\n0.500000 0.419307 0.173629 O\n0.500000 0.066421 0.841000 O\n0.000000 0.904238 0.664812 O\n0.500000 0.719520 0.503819 O\n0.000000 0.563990 0.345549 O\n",
"nsites": 24,
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.060717391171186,
"density_atomic": 0.11131246790598603,
"volume": 215.6092704751662,
"volume_molar": 5.410122399843179,
"formula_full": "Li7 Mn2 Co3 O12",
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"updated_at": "2021-11-28T01:38:07.400000Z",
"spacegroup": 6
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{
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{
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"created_at": "2022-09-04T14:47:25.842397Z",
"structure_string": "Li1 Mn9 Cd1 O10\n1.0\n-4.643779 2.287479 2.312236\n2.311238 -4.683517 7.024361\n4.645026 2.297661 2.304650\nLi Mn Cd O\n1 9 1 10\ndirect\n0.112338 0.999518 0.388923 Li\n0.493309 0.398840 0.302911 Mn\n0.008593 0.000231 0.948816 Mn\n0.551553 0.003902 0.491385 Mn\n0.998594 0.604742 0.206659 Mn\n0.988659 0.240112 0.393797 Mn\n0.502628 0.201810 0.896386 Mn\n0.492844 0.595173 0.703106 Mn\n0.999093 0.382244 0.821790 Mn\n0.991292 0.743940 0.633879 Mn\n0.502489 0.807003 0.093242 Cd\n0.767521 0.033457 0.238138 O\n0.742384 0.410015 0.048913 O\n0.751234 0.201615 0.648697 O\n0.753248 0.573648 0.472840 O\n0.250390 0.184734 0.155174 O\n0.218508 0.801454 0.379834 O\n0.770533 0.800747 0.830565 O\n0.246455 0.035133 0.715187 O\n0.251609 0.409686 0.548452 O\n0.237677 0.571996 0.962258 O\n",
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{
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"structure_string": "Ga2 B4 P4 O24\n1.0\n3.486106 8.685059 0.000000\n-3.486106 8.685059 0.000000\n0.000000 2.422011 6.625682\nGa B P O\n2 4 4 24\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.182016 0.627385 0.102043 B\n0.372615 0.817984 0.397958 B\n0.817984 0.372615 0.897958 B\n0.627385 0.182016 0.602043 B\n0.524966 0.775395 0.708086 P\n0.224605 0.475034 0.791914 P\n0.475034 0.224605 0.291914 P\n0.775395 0.524966 0.208086 P\n0.943310 0.408781 0.341852 O\n0.591219 0.056690 0.158148 O\n0.056690 0.591219 0.658148 O\n0.408781 0.943310 0.841852 O\n0.742452 0.700947 0.054264 O\n0.299053 0.257548 0.445736 O\n0.257548 0.299053 0.945736 O\n0.700947 0.742452 0.554264 O\n0.394682 0.431429 0.148237 O\n0.568571 0.605318 0.351763 O\n0.605318 0.568571 0.851763 O\n0.431429 0.394682 0.648237 O\n0.643298 0.151633 0.401836 O\n0.848367 0.356702 0.098164 O\n0.356702 0.848367 0.598164 O\n0.151633 0.643298 0.901836 O\n0.811244 0.141862 0.606086 O\n0.858138 0.188756 0.893914 O\n0.188756 0.858138 0.393914 O\n0.141862 0.811244 0.106086 O\n0.673894 0.017449 0.757904 O\n0.982551 0.326106 0.742096 O\n0.326106 0.982551 0.242096 O\n0.017449 0.673894 0.257904 O\n",
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{
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"structure_string": "Na1 Sr1 Mg14\n1.0\n6.642655 0.084127 0.000000\n-3.248471 5.626516 0.000000\n0.000000 0.000000 10.700063\nNa Sr Mg\n1 1 14\ndirect\n0.168808 0.334403 0.125000 Na\n0.164662 0.832330 0.125000 Sr\n0.165080 0.332540 0.625000 Mg\n0.165275 0.832637 0.625000 Mg\n0.662870 0.336046 0.125000 Mg\n0.667179 0.333000 0.625000 Mg\n0.662870 0.826823 0.125000 Mg\n0.667179 0.834178 0.625000 Mg\n0.340911 0.172758 0.390213 Mg\n0.340911 0.172758 0.859787 Mg\n0.340911 0.668155 0.390213 Mg\n0.340911 0.668155 0.859787 Mg\n0.830414 0.165207 0.375321 Mg\n0.830414 0.165207 0.874679 Mg\n0.825802 0.662902 0.384237 Mg\n0.825802 0.662902 0.865763 Mg\n",
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],
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"density": 1.858567211201739,
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{
"id": "mp-18637",
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"structure_string": "Na2 Cu3 Ge4 O12\n1.0\n5.555857 0.000000 0.000000\n0.092255 6.527985 0.000000\n1.672577 0.197981 7.586141\nNa Cu Ge O\n2 3 4 12\ndirect\n0.082889 0.254775 0.606622 Na\n0.917111 0.745225 0.393378 Na\n0.501714 0.173756 0.815170 Cu\n0.498286 0.826244 0.184830 Cu\n0.000000 0.000000 0.000000 Cu\n0.246421 0.391067 0.182936 Ge\n0.753579 0.608933 0.817064 Ge\n0.691722 0.214573 0.370717 Ge\n0.308278 0.785427 0.629283 Ge\n0.700167 0.124538 0.583470 O\n0.299833 0.875462 0.416530 O\n0.284716 0.642455 0.100556 O\n0.715284 0.357545 0.899444 O\n0.262381 0.181285 0.041241 O\n0.737619 0.818715 0.958759 O\n0.413599 0.346497 0.357214 O\n0.586401 0.653503 0.642786 O\n0.936026 0.398467 0.317365 O\n0.234090 0.994927 0.774335 O\n0.765910 0.005073 0.225665 O\n0.063974 0.601533 0.682635 O\n",
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]
}