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{
"id": "mp-1186030",
"created_at": "2022-09-04T14:45:39.316582Z",
"structure_string": "Na6 Au2\n1.0\n3.333575 -5.773921 0.000000\n3.333575 5.773921 0.000000\n0.000000 0.000000 5.364930\nNa Au\n6 2\ndirect\n0.175387 0.350775 0.250000 Na\n0.649225 0.824613 0.250000 Na\n0.175387 0.824613 0.250000 Na\n0.824613 0.649225 0.750000 Na\n0.350775 0.175387 0.750000 Na\n0.824613 0.175387 0.750000 Na\n0.333333 0.666667 0.750000 Au\n0.666667 0.333333 0.250000 Au\n",
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{
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"structure_string": "Ca2 Mg12 Si2\n1.0\n5.033557 0.000000 0.000000\n0.000000 6.138673 0.000000\n0.000000 0.000000 11.981349\nCa Mg Si\n2 12 2\ndirect\n0.500000 0.000000 0.179452 Ca\n0.500000 0.500000 0.679452 Ca\n0.500000 0.249784 0.428010 Mg\n0.500000 0.750216 0.428010 Mg\n0.000000 0.743901 0.078744 Mg\n0.000000 0.256099 0.078744 Mg\n0.000000 0.000000 0.343150 Mg\n0.000000 0.500000 0.317553 Mg\n0.500000 0.749784 0.928010 Mg\n0.500000 0.250216 0.928010 Mg\n0.000000 0.243901 0.578744 Mg\n0.000000 0.756099 0.578744 Mg\n0.000000 0.500000 0.843150 Mg\n0.000000 0.000000 0.817553 Mg\n0.500000 0.500000 0.146333 Si\n0.500000 0.000000 0.646333 Si\n",
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],
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"volume": 370.2160214265816,
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"formula_full": "Ca2 Mg12 Si2",
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{
"id": "mp-1216985",
"created_at": "2022-09-04T14:45:41.165128Z",
"structure_string": "Tm2 Mn12 Ga1 Ge11\n1.0\n-2.586710 -4.480312 0.000600\n-2.589395 4.481863 -0.000300\n0.000938 0.001624 -16.252238\nTm Mn Ga Ge\n2 12 1 11\ndirect\n0.999968 0.000000 0.000711 Tm\n0.000009 0.000000 0.499938 Tm\n0.999982 0.499993 0.124150 Mn\n0.000003 0.499989 0.625145 Mn\n0.499982 0.000000 0.124152 Mn\n0.500009 0.000000 0.625179 Mn\n0.499989 0.500007 0.124150 Mn\n0.500015 0.500011 0.625145 Mn\n0.999975 0.499987 0.375510 Mn\n0.000004 0.499990 0.874818 Mn\n0.499984 0.000000 0.375519 Mn\n0.499998 0.000000 0.874770 Mn\n0.499988 0.500013 0.375510 Mn\n0.500014 0.500010 0.874818 Mn\n0.999996 0.000000 0.172638 Ga\n0.333276 0.666647 0.500071 Ge\n0.333303 0.666640 0.000441 Ge\n0.666663 0.333360 0.000441 Ge\n0.666629 0.333353 0.500071 Ge\n0.333268 0.666612 0.248836 Ge\n0.333288 0.666615 0.750029 Ge\n0.666656 0.333388 0.248836 Ge\n0.666673 0.333385 0.750029 Ge\n0.999959 0.000000 0.671774 Ge\n0.999977 0.000000 0.328823 Ge\n0.999994 0.000000 0.828497 Ge\n",
"nsites": 26,
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"density_atomic": 0.06897214258033149,
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"formula_full": "Tm2 Mn12 Ga1 Ge11",
"formula_reduced": "Tm2Mn12GaGe11",
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"energy": -180.95982711,
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"updated_at": "2021-11-28T01:37:14.073000Z",
"spacegroup": 183
},
{
"id": "mp-1221416",
"created_at": "2022-09-04T14:45:41.166612Z",
"structure_string": "Na1 Nb6 Se8\n1.0\n5.049957 -8.746783 0.000000\n5.049957 8.746783 0.000000\n0.000000 0.000000 3.528214\nNa Nb Se\n1 6 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.106055 0.618470 0.250240 Nb\n0.512415 0.893945 0.250240 Nb\n0.381530 0.487585 0.250240 Nb\n0.893945 0.381530 0.749760 Nb\n0.487585 0.106055 0.749760 Nb\n0.618470 0.512415 0.749760 Nb\n0.278586 0.940880 0.249314 Se\n0.662294 0.721414 0.249314 Se\n0.059120 0.337706 0.249314 Se\n0.721414 0.059120 0.750686 Se\n0.337706 0.278586 0.750686 Se\n0.940880 0.662294 0.750686 Se\n0.666667 0.333333 0.250018 Se\n0.333333 0.666667 0.749982 Se\n",
"nsites": 15,
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"elements": [
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],
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"density": 6.4575754002870065,
"density_atomic": 0.04812495230773447,
"volume": 311.688620574264,
"volume_molar": 12.513551642589666,
"formula_full": "Na1 Nb6 Se8",
"formula_reduced": "Na(Nb3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -106.57776942,
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"updated_at": "2021-11-28T01:37:15.420000Z",
"spacegroup": 147
},
{
"id": "mp-1431426",
"created_at": "2022-09-04T14:45:41.189806Z",
"structure_string": "Yb2 In8 Ni2\n1.0\n2.226996 -8.241627 0.000000\n2.226996 8.241627 0.000000\n0.000000 0.000000 7.404755\nYb In Ni\n2 8 2\ndirect\n0.130156 0.869844 0.250000 Yb\n0.869844 0.130156 0.750000 Yb\n0.932674 0.067326 0.250000 In\n0.317142 0.682858 0.048237 In\n0.073637 0.926363 0.750000 In\n0.317142 0.682858 0.451763 In\n0.689951 0.310049 0.952549 In\n0.503623 0.496377 0.500927 In\n0.503623 0.496377 0.999073 In\n0.689951 0.310049 0.547451 In\n0.775027 0.224973 0.250000 Ni\n0.231398 0.768602 0.750000 Ni\n",
"nsites": 12,
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"elements": [
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"In",
"Ni"
],
"chemical_system": "In-Ni-Yb",
"density": 8.442818493807254,
"density_atomic": 0.04414770830885751,
"volume": 271.81478857402885,
"volume_molar": 13.640890978687013,
"formula_full": "Yb2 In8 Ni2",
"formula_reduced": "YbIn4Ni",
"formula_anonymous": "ABC4",
"energy": -40.31687115,
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"updated_at": "2021-11-28T01:37:17.717000Z",
"spacegroup": 38
},
{
"id": "mp-1183191",
"created_at": "2022-09-04T14:45:57.386942Z",
"structure_string": "Al1 Cu1 Rh2\n1.0\n0.000000 2.991537 2.991537\n2.991537 0.000000 2.991537\n2.991537 2.991537 0.000000\nAl Cu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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"Cu",
"Rh"
],
"chemical_system": "Al-Cu-Rh",
"density": 9.190181756705634,
"density_atomic": 0.07470451657007843,
"volume": 53.544285990361786,
"volume_molar": 8.061280678191366,
"formula_full": "Al1 Cu1 Rh2",
"formula_reduced": "AlCuRh2",
"formula_anonymous": "ABC2",
"energy": -24.70848451,
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"spacegroup": 225
},
{
"id": "mp-1192980",
"created_at": "2022-09-04T14:45:39.326597Z",
"structure_string": "Tb10 In8 Pd4\n1.0\n8.103786 0.000000 0.000000\n0.000000 18.399045 0.000000\n0.000000 0.000000 3.673901\nTb In Pd\n10 8 4\ndirect\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.744321 0.279250 0.000000 Tb\n0.255679 0.720750 0.000000 Tb\n0.755679 0.779250 0.000000 Tb\n0.244321 0.220750 0.000000 Tb\n0.614687 0.082037 0.000000 Tb\n0.385313 0.917963 0.000000 Tb\n0.885313 0.582037 0.000000 Tb\n0.114687 0.417963 0.000000 Tb\n0.712640 0.930020 0.500000 In\n0.287360 0.069980 0.500000 In\n0.787360 0.430020 0.500000 In\n0.212640 0.569980 0.500000 In\n0.576890 0.648510 0.500000 In\n0.423110 0.351490 0.500000 In\n0.923110 0.148510 0.500000 In\n0.076890 0.851490 0.500000 In\n0.527961 0.195642 0.500000 Pd\n0.472039 0.804358 0.500000 Pd\n0.972039 0.695642 0.500000 Pd\n0.027961 0.304358 0.500000 Pd\n",
"nsites": 22,
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"elements": [
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"density": 8.89244451758892,
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"volume": 547.7857050563703,
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"formula_full": "Tb10 In8 Pd4",
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"updated_at": "2021-11-28T01:37:14.659000Z",
"spacegroup": 55
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{
"id": "mp-1227180",
"created_at": "2022-09-04T14:45:38.425704Z",
"structure_string": "Ca2 Lu2 Mn4 O12\n1.0\n5.293737 0.000000 0.000000\n0.000000 5.538659 0.000000\n0.000000 0.000000 7.563288\nCa Lu Mn O\n2 2 4 12\ndirect\n0.235990 0.444768 0.500000 Ca\n0.764010 0.944768 0.500000 Ca\n0.265261 0.571452 0.000000 Lu\n0.734739 0.071452 0.000000 Lu\n0.753896 0.502508 0.749591 Mn\n0.246104 0.002508 0.250409 Mn\n0.753896 0.502508 0.250409 Mn\n0.246104 0.002508 0.749591 Mn\n0.547316 0.799027 0.814109 O\n0.452684 0.299027 0.185891 O\n0.940498 0.194507 0.285509 O\n0.059502 0.694507 0.714491 O\n0.940498 0.194507 0.714491 O\n0.059502 0.694507 0.285509 O\n0.547316 0.799027 0.185891 O\n0.452684 0.299027 0.814109 O\n0.139952 0.962720 0.000000 O\n0.860048 0.462720 0.000000 O\n0.336951 0.028975 0.500000 O\n0.663049 0.528975 0.500000 O\n",
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],
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"density": 6.303742118954373,
"density_atomic": 0.09018875021848761,
"volume": 221.7571476658542,
"volume_molar": 6.677263788899398,
"formula_full": "Ca2 Lu2 Mn4 O12",
"formula_reduced": "CaLuMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -165.03225267,
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"updated_at": "2021-11-28T01:37:08.065000Z",
"spacegroup": 26
},
{
"id": "mp-642625",
"created_at": "2022-09-04T14:45:38.770595Z",
"structure_string": "Hg36 Sb3 Br3 Cl6 O18\n1.0\n7.182413 -12.440304 0.000000\n7.182413 12.440304 0.000000\n0.000000 0.000000 9.941163\nHg Sb Br Cl O\n36 3 3 6 18\ndirect\n0.838935 0.369751 0.273802 Hg\n0.964215 0.502112 0.939721 Hg\n0.292139 0.491207 0.607538 Hg\n0.497888 0.462103 0.939721 Hg\n0.875670 0.695578 0.600418 Hg\n0.213217 0.844163 0.292287 Hg\n0.458238 0.848223 0.065653 Hg\n0.304422 0.180092 0.600418 Hg\n0.367151 0.222739 0.055928 Hg\n0.028841 0.486632 0.388080 Hg\n0.151777 0.610015 0.065653 Hg\n0.705829 0.865282 0.698443 Hg\n0.389985 0.541762 0.065653 Hg\n0.777261 0.144413 0.055928 Hg\n0.185000 0.091491 0.924566 Hg\n0.630946 0.786783 0.292287 Hg\n0.819908 0.124330 0.600418 Hg\n0.855587 0.632849 0.055928 Hg\n0.530816 0.161065 0.273802 Hg\n0.513368 0.542209 0.388080 Hg\n0.537897 0.035785 0.939721 Hg\n0.155837 0.369054 0.292287 Hg\n0.747235 0.519865 0.738519 Hg\n0.134718 0.840546 0.698443 Hg\n0.199067 0.707861 0.607538 Hg\n0.508793 0.800933 0.607538 Hg\n0.136877 0.968266 0.384700 Hg\n0.906491 0.815000 0.924566 Hg\n0.031734 0.168610 0.384700 Hg\n0.457791 0.971159 0.388080 Hg\n0.630249 0.469184 0.273802 Hg\n0.480135 0.227370 0.738519 Hg\n0.831390 0.863123 0.384700 Hg\n0.772630 0.252765 0.738519 Hg\n0.159454 0.294171 0.698443 Hg\n0.908509 0.093509 0.924566 Hg\n0.333333 0.666667 0.326491 Sb\n0.666667 0.333333 0.005358 Sb\n0.000000 0.000000 0.660154 Sb\n0.000000 0.000000 0.171940 Br\n0.333333 0.666667 0.822664 Br\n0.666667 0.333333 0.491285 Br\n0.761417 0.089802 0.330011 Cl\n0.530940 0.539604 0.672058 Cl\n0.910198 0.671615 0.330011 Cl\n0.328385 0.238583 0.330011 Cl\n0.460396 0.991336 0.672058 Cl\n0.008664 0.469060 0.672058 Cl\n0.465798 0.723532 0.201111 O\n0.276468 0.742266 0.201111 O\n0.614680 0.410064 0.878560 O\n0.956570 0.871259 0.536348 O\n0.868541 0.922604 0.786525 O\n0.795384 0.385320 0.878560 O\n0.589936 0.204616 0.878560 O\n0.054063 0.131459 0.786525 O\n0.402711 0.603850 0.448540 O\n0.396150 0.798861 0.448540 O\n0.712180 0.250502 0.131361 O\n0.749498 0.461678 0.131361 O\n0.257734 0.534202 0.201111 O\n0.538322 0.287820 0.131361 O\n0.128741 0.085311 0.536348 O\n0.201139 0.597289 0.448540 O\n0.914689 0.043430 0.536348 O\n0.077396 0.945937 0.786525 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
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"Sb",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-Hg-O-Sb",
"density": 7.78333876648646,
"density_atomic": 0.03715141656071087,
"volume": 1776.5136866893436,
"volume_molar": 16.20972042925722,
"formula_full": "Hg36 Sb3 Br3 Cl6 O18",
"formula_reduced": "Hg12SbBr(ClO3)2",
"formula_anonymous": "ABC2D6E12",
"energy": -174.80403959,
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"updated_at": "2021-11-28T01:37:07.599000Z",
"spacegroup": 143
},
{
"id": "mp-531409",
"created_at": "2022-09-04T14:45:41.107210Z",
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"elements": [
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],
"chemical_system": "Li-Nb-O",
"density": 4.348656937004926,
"density_atomic": 0.08686172901108913,
"volume": 897.9789015026652,
"volume_molar": 6.9330196722554165,
"formula_full": "Li14 Nb16 O48",
"formula_reduced": "Li7Nb8O24",
"formula_anonymous": "A7B8C24",
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"formation_energy": null,
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"energy_uncorrected": -615.16090756,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:04.996000Z",
"spacegroup": 1
},
{
"id": "mp-1077622",
"created_at": "2022-09-04T14:45:38.787956Z",
"structure_string": "Eu1 Ag1 O3\n1.0\n4.089373 0.000000 0.000000\n0.000000 4.089373 0.000000\n0.000000 0.000000 4.089373\nEu Ag O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"chemical_system": "Ag-Eu-O",
"density": 7.474642543153219,
"density_atomic": 0.07311387949518422,
"volume": 68.38646826734634,
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"formula_full": "Eu1 Ag1 O3",
"formula_reduced": "EuAgO3",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:04.950000Z",
"spacegroup": 221
},
{
"id": "mp-1208743",
"created_at": "2022-09-04T14:45:53.791698Z",
"structure_string": "Sr8 Rh2\n1.0\n0.000000 6.166602 6.166602\n6.166602 0.000000 6.166602\n6.166602 6.166602 0.000000\nSr Rh\n8 2\ndirect\n0.378671 0.378671 0.378671 Sr\n0.378671 0.378671 0.863987 Sr\n0.378671 0.863987 0.378671 Sr\n0.871329 0.871329 0.386013 Sr\n0.871329 0.871329 0.871329 Sr\n0.863987 0.378671 0.378671 Sr\n0.871329 0.386013 0.871329 Sr\n0.386013 0.871329 0.871329 Sr\n0.000000 0.000000 0.000000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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],
"chemical_system": "Rh-Sr",
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"formula_full": "Sr8 Rh2",
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"updated_at": "2021-11-28T01:37:10.654000Z",
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}
]
}