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{
"id": "mp-862837",
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"structure_string": "Pm1 Al1 Ag2\n1.0\n0.000000 3.485201 3.485201\n3.485201 0.000000 3.485201\n3.485201 3.485201 0.000000\nPm Al Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
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{
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"structure_string": "Ti2 Ni1 Pd1\n1.0\n2.774292 0.000000 0.000000\n0.000000 4.454056 0.000000\n0.000000 0.000000 4.775382\nTi Ni Pd\n2 1 1\ndirect\n0.000000 0.500000 0.793352 Ti\n0.000000 0.000000 0.210706 Ti\n0.500000 0.500000 0.309418 Ni\n0.500000 0.000000 0.686523 Pd\n",
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"spacegroup": 25
},
{
"id": "mp-1259569",
"created_at": "2022-09-04T14:46:33.769127Z",
"structure_string": "Ba14 Al12 Te32\n1.0\n7.107755 0.212271 4.385388\n3.624925 5.929722 2.138444\n7.209151 0.238437 58.635258\nBa Al Te\n14 12 32\ndirect\n0.755549 0.931767 0.992245 Ba\n0.318413 0.957539 0.243627 Ba\n0.779105 0.029304 0.133187 Ba\n0.248384 0.068504 0.360173 Ba\n0.775829 0.983211 0.249858 Ba\n0.250134 0.087956 0.486078 Ba\n0.801985 0.923385 0.365025 Ba\n0.237009 0.093339 0.612067 Ba\n0.817008 0.916271 0.490410 Ba\n0.203548 0.105388 0.737894 Ba\n0.801155 0.932588 0.615765 Ba\n0.231603 0.963475 0.886821 Ba\n0.777955 0.930906 0.740333 Ba\n0.671920 0.092059 0.885420 Ba\n0.671416 0.603205 0.082971 Al\n0.785614 0.411444 0.185243 Al\n0.338688 0.500236 0.421414 Al\n0.757756 0.472074 0.308979 Al\n0.334231 0.504878 0.548523 Al\n0.755345 0.473734 0.436858 Al\n0.310827 0.515784 0.673910 Al\n0.744436 0.486022 0.562365 Al\n0.244291 0.515176 0.842629 Al\n0.737132 0.499657 0.686992 Al\n0.774244 0.509676 0.814011 Al\n0.632833 0.535433 0.946347 Al\n0.145538 0.428509 0.054378 Te\n0.184173 0.441404 0.151094 Te\n0.353506 0.906539 0.067335 Te\n0.516632 0.366949 0.086201 Te\n0.160725 0.461482 0.265425 Te\n0.426423 0.779906 0.182687 Te\n0.819061 0.036742 0.186407 Te\n0.750111 0.598688 0.119987 Te\n0.148734 0.473737 0.391811 Te\n0.382407 0.820220 0.306782 Te\n0.757288 0.116097 0.306112 Te\n0.880698 0.441778 0.219148 Te\n0.144578 0.483353 0.518918 Te\n0.392985 0.836802 0.432916 Te\n0.778225 0.108518 0.431339 Te\n0.718069 0.491010 0.358592 Te\n0.136801 0.496395 0.642639 Te\n0.384285 0.851314 0.557955 Te\n0.768092 0.120523 0.556604 Te\n0.714264 0.495335 0.485844 Te\n0.136378 0.507285 0.765297 Te\n0.366277 0.860499 0.683324 Te\n0.742117 0.139886 0.682228 Te\n0.699724 0.506306 0.611614 Te\n0.071492 0.524678 0.898813 Te\n0.337209 0.855330 0.821452 Te\n0.699333 0.168985 0.819674 Te\n0.685991 0.515915 0.735905 Te\n0.294526 0.913111 0.941550 Te\n0.635368 0.190517 0.941036 Te\n0.858808 0.517393 0.853541 Te\n0.653776 0.501786 0.989244 Te\n",
"nsites": 58,
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"elements": [
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],
"chemical_system": "Al-Ba-Te",
"density": 4.687669040627524,
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"volume": 2242.1539768061607,
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"formula_full": "Ba14 Al12 Te32",
"formula_reduced": "Ba7(Al3Te8)2",
"formula_anonymous": "A6B7C16",
"energy": -239.42528616,
"energy_per_atom": -4.128022175172414,
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"spacegroup": 1
},
{
"id": "mp-28557",
"created_at": "2022-09-04T14:46:33.445457Z",
"structure_string": "Ag4 Pd2 Cl8\n1.0\n4.172269 -5.052904 0.000000\n4.172269 5.052904 0.000000\n0.000000 0.000000 8.247566\nAg Pd Cl\n4 2 8\ndirect\n0.028808 0.528808 0.750000 Ag\n0.471192 0.971192 0.250000 Ag\n0.528808 0.028808 0.750000 Ag\n0.971192 0.471192 0.250000 Ag\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.192693 0.192693 0.794698 Cl\n0.307307 0.307307 0.294698 Cl\n0.692693 0.692693 0.705302 Cl\n0.807307 0.807307 0.205302 Cl\n0.730231 0.269769 0.500000 Cl\n0.769769 0.230231 0.000000 Cl\n0.230231 0.769769 0.000000 Cl\n0.269769 0.730231 0.500000 Cl\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ag-Cl-Pd",
"density": 4.430965333109887,
"density_atomic": 0.04025862076710954,
"volume": 347.7516053266711,
"volume_molar": 14.958636548522708,
"formula_full": "Ag4 Pd2 Cl8",
"formula_reduced": "Ag2PdCl4",
"formula_anonymous": "AB2C4",
"energy": -47.77977127,
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"band_gap": 0.9506,
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"updated_at": "2021-11-28T01:37:33.364000Z",
"spacegroup": 64
},
{
"id": "mp-1205219",
"created_at": "2022-09-04T14:46:33.488763Z",
"structure_string": "Ca8 U4 O68\n1.0\n9.117042 0.000000 0.000000\n0.000000 11.559352 0.000000\n0.000000 0.000000 13.003969\nCa U O\n8 4 68\ndirect\n0.818918 0.531148 0.532162 Ca\n0.681082 0.968852 0.032162 Ca\n0.318918 0.968852 0.467838 Ca\n0.181082 0.531148 0.967838 Ca\n0.181082 0.468852 0.467838 Ca\n0.318918 0.031148 0.967838 Ca\n0.681082 0.031148 0.532162 Ca\n0.818918 0.468852 0.032162 Ca\n0.500000 0.875620 0.250000 U\n0.000000 0.624380 0.750000 U\n0.500000 0.124380 0.750000 U\n0.000000 0.375620 0.250000 U\n0.444978 0.899362 0.075873 O\n0.055022 0.600638 0.575873 O\n0.944978 0.600638 0.924127 O\n0.555022 0.899362 0.424127 O\n0.555022 0.100638 0.924127 O\n0.944978 0.399362 0.424127 O\n0.055022 0.399362 0.075873 O\n0.444978 0.100638 0.575873 O\n0.463750 0.015708 0.123746 O\n0.036250 0.484292 0.623746 O\n0.963750 0.484292 0.876254 O\n0.536250 0.015708 0.376254 O\n0.536250 0.984292 0.876254 O\n0.963750 0.515708 0.376254 O\n0.036250 0.515708 0.123746 O\n0.463750 0.984292 0.623746 O\n0.523748 0.675211 0.298055 O\n0.976252 0.824789 0.798055 O\n0.023748 0.824789 0.701945 O\n0.476252 0.675211 0.201945 O\n0.476252 0.324789 0.701945 O\n0.023748 0.175211 0.201945 O\n0.976252 0.175211 0.298055 O\n0.523748 0.324789 0.798055 O\n0.691918 0.880174 0.200611 O\n0.808082 0.619826 0.700611 O\n0.191918 0.619826 0.799389 O\n0.308082 0.880174 0.299389 O\n0.308082 0.119826 0.799389 O\n0.191918 0.380174 0.299389 O\n0.808082 0.380174 0.200611 O\n0.691918 0.119826 0.700611 O\n0.773808 0.178981 0.061662 O\n0.726192 0.321019 0.561662 O\n0.273808 0.321019 0.938338 O\n0.226192 0.178981 0.438338 O\n0.226192 0.821019 0.938338 O\n0.273808 0.678981 0.438338 O\n0.726192 0.678981 0.061662 O\n0.773808 0.821019 0.561662 O\n0.711950 0.246171 0.491709 O\n0.788050 0.253829 0.991709 O\n0.211950 0.253829 0.508291 O\n0.288050 0.246171 0.008291 O\n0.288050 0.753829 0.508291 O\n0.211950 0.746171 0.008291 O\n0.788050 0.746171 0.491709 O\n0.711950 0.753829 0.991709 O\n0.526776 0.584934 0.596807 O\n0.973224 0.915066 0.096807 O\n0.026776 0.915066 0.403193 O\n0.473224 0.584934 0.903193 O\n0.473224 0.415066 0.403193 O\n0.026776 0.084934 0.903193 O\n0.973224 0.084934 0.596807 O\n0.526776 0.415066 0.096807 O\n0.596217 0.461872 0.400621 O\n0.903783 0.038128 0.900621 O\n0.096217 0.038128 0.599379 O\n0.403783 0.461872 0.099379 O\n0.403783 0.538128 0.599379 O\n0.096217 0.961872 0.099379 O\n0.903783 0.961872 0.400621 O\n0.596217 0.538128 0.900621 O\n0.500000 0.214125 0.250000 O\n0.000000 0.285875 0.750000 O\n0.500000 0.785875 0.750000 O\n0.000000 0.714125 0.250000 O\n",
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"density": 2.860397002209718,
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"volume": 1370.450551188871,
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"formula_full": "Ca8 U4 O68",
"formula_reduced": "Ca2UO17",
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"spacegroup": 60
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{
"id": "mp-1174366",
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"structure_string": "Li7 Co5 O12\n1.0\n-5.786380 0.000000 0.000000\n2.892439 5.111709 0.000000\n-1.408175 -2.533700 -7.156079\nLi Co O\n7 5 12\ndirect\n0.665016 0.165758 0.168511 Li\n0.164104 0.162075 0.169617 Li\n0.334984 0.834242 0.831489 Li\n0.835896 0.837925 0.830383 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.164528 0.671003 0.172168 Co\n0.500000 0.000000 0.500000 Co\n0.674250 0.676409 0.174688 Co\n0.835472 0.328997 0.827832 Co\n0.325750 0.323591 0.825312 Co\n0.836992 0.586234 0.314470 O\n0.346972 0.614825 0.343812 O\n0.508343 0.268453 0.990456 O\n0.006701 0.261412 0.998440 O\n0.201147 0.937094 0.657187 O\n0.659563 0.940427 0.659262 O\n0.491657 0.731547 0.009544 O\n0.993299 0.738588 0.001560 O\n0.163008 0.413766 0.685530 O\n0.653028 0.385175 0.656188 O\n0.798853 0.062906 0.342813 O\n0.340437 0.059573 0.340738 O\n",
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{
"id": "mp-984784",
"created_at": "2022-09-04T14:46:33.762779Z",
"structure_string": "Ba2 Zn1 Cd1\n1.0\n0.000000 4.220363 4.220363\n4.220363 0.000000 4.220363\n4.220363 4.220363 0.000000\nBa Zn Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cd\n",
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],
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"volume": 150.34168603168672,
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"formula_full": "Ba2 Zn1 Cd1",
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"updated_at": "2021-11-28T01:37:30.775000Z",
"spacegroup": 225
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{
"id": "mp-532220",
"created_at": "2022-09-04T14:46:34.188141Z",
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