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{
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{
"id": "mp-582201",
"created_at": "2022-09-04T14:48:14.025111Z",
"structure_string": "Ge16 Pd42\n1.0\n-6.641687 6.641687 5.086117\n6.641687 -6.641687 5.086117\n6.641687 6.641687 -5.086117\nGe Pd\n16 42\ndirect\n0.027864 0.308481 0.528186 Ge\n0.255473 0.148891 0.300447 Ge\n0.691519 0.219704 0.719383 Ge\n0.222136 0.441519 0.971814 Ge\n0.401555 0.794973 0.800447 Ge\n0.044973 0.744527 0.893418 Ge\n0.205027 0.005473 0.606582 Ge\n0.848445 0.955027 0.699553 Ge\n0.398891 0.598445 0.393418 Ge\n0.749679 0.777864 0.219383 Ge\n0.994527 0.601109 0.199553 Ge\n0.851109 0.151555 0.106582 Ge\n0.558481 0.530296 0.780617 Ge\n0.780296 0.499679 0.471814 Ge\n0.469704 0.250321 0.028186 Ge\n0.500321 0.972136 0.280617 Ge\n0.201350 0.857522 0.162422 Pd\n0.561704 0.043857 0.075904 Pd\n0.293857 0.717953 0.982153 Pd\n0.967953 0.485800 0.924096 Pd\n0.142478 0.304900 0.343828 Pd\n0.502434 0.269013 0.793706 Pd\n0.406957 0.941613 0.642930 Pd\n0.774692 0.041271 0.293706 Pd\n0.058387 0.701317 0.465343 Pd\n0.829054 0.638831 0.024154 Pd\n0.747566 0.480987 0.706294 Pd\n0.054900 0.579054 0.690223 Pd\n0.888831 0.364677 0.309777 Pd\n0.514200 0.438296 0.482153 Pd\n0.635323 0.945100 0.524154 Pd\n0.951317 0.985973 0.142930 Pd\n0.235973 0.593043 0.534657 Pd\n0.288928 0.951350 0.843828 Pd\n0.048650 0.892478 0.337578 Pd\n0.730987 0.524692 0.233421 Pd\n0.420946 0.111169 0.475846 Pd\n0.519013 0.225308 0.266579 Pd\n0.014027 0.156957 0.965343 Pd\n0.956143 0.032047 0.517847 Pd\n0.843043 0.808387 0.857070 Pd\n0.282047 0.264200 0.575904 Pd\n0.695100 0.038928 0.837578 Pd\n0.554900 0.711072 0.662422 Pd\n0.750000 0.250000 0.500000 Pd\n0.475308 0.708729 0.206294 Pd\n0.291271 0.497566 0.766579 Pd\n0.195100 0.170946 0.809777 Pd\n0.735800 0.311704 0.017847 Pd\n0.958729 0.252434 0.733421 Pd\n0.614677 0.804900 0.975846 Pd\n0.298683 0.764027 0.357070 Pd\n0.961072 0.798650 0.656172 Pd\n0.688296 0.706143 0.424096 Pd\n0.107522 0.445100 0.156172 Pd\n0.500000 0.500000 0.000000 Pd\n0.361169 0.385323 0.190223 Pd\n0.191613 0.048683 0.034657 Pd\n",
"nsites": 58,
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"elements": [
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],
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"volume": 897.4352986731377,
"volume_molar": 9.318071882072891,
"formula_full": "Ge16 Pd42",
"formula_reduced": "Ge8Pd21",
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"energy": -319.40475244,
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"updated_at": "2021-11-28T01:38:28.517000Z",
"spacegroup": 88
},
{
"id": "mp-17591",
"created_at": "2022-09-04T14:48:14.073175Z",
"structure_string": "Sm8 Mo4 O24\n1.0\n5.697036 8.375329 0.000000\n-5.697036 8.375329 0.000000\n0.000000 1.709482 5.251124\nSm Mo O\n8 4 24\ndirect\n0.286426 0.054683 0.619672 Sm\n0.945317 0.713574 0.880328 Sm\n0.713574 0.945317 0.380328 Sm\n0.054683 0.286426 0.119672 Sm\n0.891490 0.108510 0.750000 Sm\n0.108510 0.891490 0.250000 Sm\n0.365977 0.634023 0.750000 Sm\n0.634023 0.365977 0.250000 Sm\n0.796961 0.508920 0.559627 Mo\n0.491080 0.203039 0.940373 Mo\n0.203039 0.491080 0.440373 Mo\n0.508920 0.796961 0.059627 Mo\n0.826288 0.384292 0.864915 O\n0.615708 0.173712 0.635085 O\n0.173712 0.615708 0.135085 O\n0.384292 0.826288 0.364915 O\n0.929934 0.525979 0.261121 O\n0.474021 0.070066 0.238879 O\n0.070066 0.474021 0.738879 O\n0.525979 0.929934 0.761121 O\n0.788181 0.677806 0.636826 O\n0.322194 0.211819 0.863174 O\n0.211819 0.322194 0.363174 O\n0.677806 0.788181 0.136826 O\n0.075448 0.108705 0.922033 O\n0.891295 0.924552 0.577967 O\n0.924552 0.891295 0.077967 O\n0.108705 0.075448 0.422033 O\n0.311505 0.837168 0.915799 O\n0.162832 0.688495 0.584201 O\n0.688495 0.162832 0.084201 O\n0.837168 0.311505 0.415799 O\n0.546177 0.613623 0.017528 O\n0.386377 0.453823 0.482472 O\n0.453823 0.386377 0.982472 O\n0.613623 0.546177 0.517528 O\n",
"nsites": 36,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Sm",
"density": 6.5301041572626515,
"density_atomic": 0.07184050746824386,
"volume": 501.1100459711163,
"volume_molar": 8.382653425244813,
"formula_full": "Sm8 Mo4 O24",
"formula_reduced": "Sm2MoO6",
"formula_anonymous": "AB2C6",
"energy": -313.03633328,
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"spacegroup": 15
},
{
"id": "mp-8682",
"created_at": "2022-09-04T14:48:14.293780Z",
"structure_string": "Ca2 Si1 O4\n1.0\n-1.805112 1.805112 5.861563\n1.805112 -1.805112 5.861563\n1.805112 1.805112 -5.861563\nCa Si O\n2 1 4\ndirect\n0.646247 0.646247 0.000000 Ca\n0.353754 0.353754 0.000000 Ca\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.844631 0.844631 0.000000 O\n0.155369 0.155369 0.000000 O\n",
"nsites": 7,
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],
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"density": 3.743683366803676,
"density_atomic": 0.0916254888842746,
"volume": 76.39795525501843,
"volume_molar": 6.572560576027182,
"formula_full": "Ca2 Si1 O4",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
"energy": -52.24301723,
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"updated_at": "2021-11-28T01:38:34.291000Z",
"spacegroup": 139
},
{
"id": "mp-27388",
"created_at": "2022-09-04T14:48:14.305418Z",
"structure_string": "Ba2 Si4 Ni4\n1.0\n2.679701 -3.252491 0.000000\n2.679701 3.252491 0.000000\n0.000000 0.000000 11.434815\nBa Si Ni\n2 4 4\ndirect\n0.796167 0.796167 0.750000 Ba\n0.203833 0.203833 0.250000 Ba\n0.688699 0.688699 0.433192 Si\n0.311301 0.311301 0.933192 Si\n0.688699 0.688699 0.066808 Si\n0.311301 0.311301 0.566808 Si\n0.204453 0.795547 0.000000 Ni\n0.795547 0.204453 0.500000 Ni\n0.204453 0.795547 0.500000 Ni\n0.795547 0.204453 0.000000 Ni\n",
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"elements": [
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],
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"density": 5.179847831811588,
"density_atomic": 0.050169343707588944,
"volume": 199.32491160906565,
"volume_molar": 12.003626746843514,
"formula_full": "Ba2 Si4 Ni4",
"formula_reduced": "Ba(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -53.93574133999999,
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"updated_at": "2021-11-28T01:38:38.091000Z",
"spacegroup": 63
},
{
"id": "mp-1201836",
"created_at": "2022-09-04T14:48:14.368603Z",
"structure_string": "Ti20 As12\n1.0\n6.728644 0.000000 0.000000\n0.000000 7.743788 0.000000\n0.000000 0.000000 9.907651\nTi As\n20 12\ndirect\n0.803435 0.553126 0.064714 Ti\n0.696565 0.946874 0.564714 Ti\n0.196565 0.053126 0.935286 Ti\n0.303435 0.446874 0.435286 Ti\n0.196565 0.446874 0.935286 Ti\n0.303435 0.053126 0.435286 Ti\n0.803435 0.946874 0.064714 Ti\n0.696565 0.553126 0.564714 Ti\n0.166532 0.750000 0.227589 Ti\n0.333468 0.750000 0.727589 Ti\n0.833468 0.250000 0.772411 Ti\n0.666532 0.250000 0.272411 Ti\n0.473686 0.750000 0.001018 Ti\n0.026314 0.750000 0.501018 Ti\n0.526314 0.250000 0.998982 Ti\n0.973686 0.250000 0.498982 Ti\n0.658974 0.750000 0.289957 Ti\n0.841026 0.750000 0.789957 Ti\n0.341026 0.250000 0.710043 Ti\n0.158974 0.250000 0.210043 Ti\n0.413965 0.750000 0.479182 As\n0.086035 0.750000 0.979182 As\n0.586035 0.250000 0.520818 As\n0.913965 0.250000 0.020818 As\n0.930094 0.508473 0.325374 As\n0.569906 0.991527 0.825374 As\n0.069906 0.008473 0.674626 As\n0.430094 0.491527 0.174626 As\n0.069906 0.491527 0.674626 As\n0.430094 0.008473 0.174626 As\n0.930094 0.991527 0.325374 As\n0.569906 0.508473 0.825374 As\n",
"nsites": 32,
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],
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"density": 5.971298255584454,
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"volume": 516.240064197441,
"volume_molar": 9.715219789213831,
"formula_full": "Ti20 As12",
"formula_reduced": "Ti5As3",
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"energy": -241.97010157,
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"updated_at": "2021-11-28T01:38:48.486000Z",
"spacegroup": 62
},
{
"id": "mp-561326",
"created_at": "2022-09-04T14:48:14.393413Z",
"structure_string": "Lu2 Se2 O6 F2\n1.0\n4.292848 0.000000 0.000000\n-0.751672 6.461886 0.000000\n-0.456190 -0.275468 6.879477\nLu Se O F\n2 2 6 2\ndirect\n0.460395 0.368427 0.244569 Lu\n0.539605 0.631573 0.755431 Lu\n0.680229 0.858541 0.272264 Se\n0.319771 0.141459 0.727736 Se\n0.600655 0.674992 0.079392 O\n0.403785 0.022097 0.234412 O\n0.512228 0.679136 0.431005 O\n0.399345 0.325008 0.920608 O\n0.596215 0.977903 0.765588 O\n0.487772 0.320864 0.568995 O\n0.959624 0.350518 0.254954 F\n0.040376 0.649482 0.745046 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.584965907844522,
"density_atomic": 0.06288122876553301,
"volume": 190.83596544756998,
"volume_molar": 9.577008716631356,
"formula_full": "Lu2 Se2 O6 F2",
"formula_reduced": "LuSeO3F",
"formula_anonymous": "ABCD3",
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{
"id": "mp-1105029",
"created_at": "2022-09-04T14:48:14.548945Z",
"structure_string": "Er3 Ga9 Pt2\n1.0\n-2.121233 4.877982 6.178326\n2.121233 -4.877982 6.178326\n2.121233 4.877982 -6.178326\nEr Ga Pt\n3 9 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.306159 0.306159 0.000000 Er\n0.693841 0.693841 0.000000 Er\n0.500000 0.000000 0.500000 Ga\n0.713620 0.343495 0.370126 Ga\n0.286380 0.656505 0.629874 Ga\n0.973369 0.343495 0.629874 Ga\n0.026631 0.656505 0.370126 Ga\n0.420673 0.137283 0.283389 Ga\n0.579327 0.862717 0.716611 Ga\n0.853894 0.137283 0.716611 Ga\n0.146106 0.862717 0.283389 Ga\n0.692896 0.500000 0.192896 Pt\n0.307104 0.500000 0.807104 Pt\n",
"nsites": 14,
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"elements": [
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],
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"density": 9.866808581665623,
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"volume": 255.71686984096482,
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"formula_full": "Er3 Ga9 Pt2",
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"energy": -62.29361678000001,
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{
"id": "mp-752698",
"created_at": "2022-09-04T14:48:14.026578Z",
"structure_string": "Li4 Cr2 Cu2 P4 O16\n1.0\n6.128475 0.000000 0.000000\n0.000000 4.766633 0.000000\n0.000000 0.003057 10.186986\nLi Cr Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.481310 0.219903 Cr\n0.750000 0.518690 0.780097 Cr\n0.750000 0.958057 0.283455 Cu\n0.250000 0.041943 0.716545 Cu\n0.750000 0.422588 0.092059 P\n0.250000 0.914511 0.403821 P\n0.750000 0.085489 0.596179 P\n0.250000 0.577412 0.907941 P\n0.250000 0.705457 0.050657 O\n0.750000 0.743644 0.092386 O\n0.955902 0.292485 0.159724 O\n0.544098 0.292485 0.159724 O\n0.448164 0.772958 0.331414 O\n0.051836 0.772958 0.331414 O\n0.250000 0.238605 0.395742 O\n0.750000 0.196065 0.453893 O\n0.250000 0.803935 0.546107 O\n0.750000 0.761395 0.604258 O\n0.948164 0.227042 0.668586 O\n0.551836 0.227042 0.668586 O\n0.455902 0.707515 0.840276 O\n0.044098 0.707515 0.840276 O\n0.250000 0.256356 0.907614 O\n0.750000 0.294543 0.949343 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.5641752416199037,
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"volume": 297.58418252573773,
"volume_molar": 6.400335125426874,
"formula_full": "Li4 Cr2 Cu2 P4 O16",
"formula_reduced": "Li2CrCu(PO4)2",
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"energy": -203.0690194,
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{
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"updated_at": "2021-11-28T01:38:40.531000Z",
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{
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"structure_string": "Sc2 Cu1 Rh1\n1.0\n-4.907511 5.440517 7.593588\n4.907511 -5.440517 7.593588\n4.907511 5.440517 -7.593588\nSc Cu Rh\n2 1 1\ndirect\n0.000000 0.270205 0.270205 Sc\n0.000000 0.729795 0.729795 Sc\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Rh\n",
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{
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"structure_string": "Na2 Cd1 Hg1\n1.0\n0.000000 3.756446 3.756446\n3.756446 0.000000 3.756446\n3.756446 3.756446 0.000000\nNa Cd Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
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{
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"structure_string": "Ca2 Pr2 Sb4 O12\n1.0\n5.774777 0.000000 0.000000\n0.000000 6.093257 0.000000\n0.000000 0.000000 8.361254\nCa Pr Sb O\n2 2 4 12\ndirect\n0.487672 0.194548 0.000000 Ca\n0.987672 0.805452 0.500000 Ca\n0.023892 0.686882 0.000000 Pr\n0.523892 0.313118 0.500000 Pr\n0.007785 0.242696 0.753631 Sb\n0.007785 0.242696 0.246369 Sb\n0.507785 0.757304 0.253631 Sb\n0.507785 0.757304 0.746369 Sb\n0.133923 0.188848 0.500000 O\n0.183185 0.949593 0.816092 O\n0.183185 0.949593 0.183908 O\n0.297715 0.441024 0.183810 O\n0.297715 0.441024 0.816190 O\n0.377144 0.695176 0.500000 O\n0.633923 0.811152 0.000000 O\n0.683185 0.050407 0.683908 O\n0.683185 0.050407 0.316092 O\n0.797715 0.558976 0.683810 O\n0.797715 0.558976 0.316190 O\n0.877144 0.304824 0.000000 O\n",
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]
}