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{
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"results": [
{
"id": "mp-1192867",
"created_at": "2022-09-04T14:45:06.702376Z",
"structure_string": "U4 Si2 O20\n1.0\n0.000000 5.630942 9.118450\n4.332957 0.000000 9.118450\n4.332957 5.630942 0.000000\nU Si O\n4 2 20\ndirect\n0.074189 0.074189 0.425811 U\n0.425811 0.425811 0.074189 U\n0.175811 0.175811 0.824189 U\n0.824189 0.824189 0.175811 U\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Si\n0.347870 0.817212 0.343682 O\n0.491235 0.343682 0.817212 O\n0.343682 0.491235 0.347870 O\n0.817212 0.347870 0.491235 O\n0.902130 0.432788 0.906318 O\n0.758765 0.906318 0.432788 O\n0.906318 0.758765 0.902130 O\n0.432788 0.902130 0.758765 O\n0.078174 0.039690 0.762149 O\n0.119988 0.762149 0.039690 O\n0.762149 0.119988 0.078174 O\n0.039690 0.078174 0.119988 O\n0.171826 0.210310 0.487851 O\n0.130012 0.487851 0.210310 O\n0.487851 0.130012 0.171826 O\n0.210310 0.171826 0.130012 O\n0.969231 0.969231 0.530769 O\n0.530769 0.530769 0.969231 O\n0.280769 0.280769 0.719231 O\n0.719231 0.719231 0.280769 O\n",
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"volume": 444.95536734058857,
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"formula_full": "U4 Si2 O20",
"formula_reduced": "U2SiO10",
"formula_anonymous": "AB2C10",
"energy": -223.30630883,
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"spacegroup": 70
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{
"id": "mp-11461",
"created_at": "2022-09-04T14:45:06.711896Z",
"structure_string": "Ho1 Hg2\n1.0\n2.474289 -4.285595 0.000000\n2.474289 4.285595 0.000000\n0.000000 0.000000 3.430643\nHo Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.666667 0.333333 0.500000 Hg\n0.333333 0.666667 0.500000 Hg\n",
"nsites": 3,
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"elements": [
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"Hg"
],
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"volume": 72.7557083768404,
"volume_molar": 14.6048372312948,
"formula_full": "Ho1 Hg2",
"formula_reduced": "HoHg2",
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"energy": -6.294866259999999,
"energy_per_atom": -2.098288753333333,
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"updated_at": "2021-11-28T01:36:52.875000Z",
"spacegroup": 191
},
{
"id": "mp-1192582",
"created_at": "2022-09-04T14:45:06.732117Z",
"structure_string": "Mg8 Si4 Se16\n1.0\n6.294728 0.000000 0.000000\n0.000000 7.926206 0.000000\n0.000000 0.000000 13.507876\nMg Si Se\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.495278 0.750000 0.231958 Mg\n0.004722 0.750000 0.731958 Mg\n0.504722 0.250000 0.768042 Mg\n0.995278 0.250000 0.268042 Mg\n0.907307 0.750000 0.411134 Si\n0.592693 0.750000 0.911134 Si\n0.092693 0.250000 0.588866 Si\n0.407307 0.250000 0.088866 Si\n0.268679 0.750000 0.407299 Se\n0.231321 0.750000 0.907299 Se\n0.731321 0.250000 0.592701 Se\n0.768679 0.250000 0.092701 Se\n0.756429 0.750000 0.567315 Se\n0.743571 0.750000 0.067315 Se\n0.243571 0.250000 0.432685 Se\n0.256429 0.250000 0.932685 Se\n0.751912 0.522198 0.332456 Se\n0.748088 0.977802 0.832456 Se\n0.248088 0.022198 0.667544 Se\n0.251912 0.477802 0.167544 Se\n0.248088 0.477802 0.667544 Se\n0.251912 0.022198 0.167544 Se\n0.751912 0.977802 0.332456 Se\n0.748088 0.522198 0.832456 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Se"
],
"chemical_system": "Mg-Se-Si",
"density": 3.8686428602624137,
"density_atomic": 0.0415459450263843,
"volume": 673.9526560827593,
"volume_molar": 14.49513485895088,
"formula_full": "Mg8 Si4 Se16",
"formula_reduced": "Mg2SiSe4",
"formula_anonymous": "AB2C4",
"energy": -123.56147153,
"energy_per_atom": -4.4129096975,
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"band_gap": 2.131,
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"updated_at": "2021-11-28T01:36:51.054000Z",
"spacegroup": 62
},
{
"id": "mp-1190498",
"created_at": "2022-09-04T14:45:06.756775Z",
"structure_string": "Zn3 Te1 P2 Pb3 O14\n1.0\n4.266835 -7.390374 0.000000\n4.266835 7.390374 0.000000\n0.000000 0.000000 5.264329\nZn Te P Pb O\n3 1 2 3 14\ndirect\n0.249477 0.249477 0.500000 Zn\n0.000000 0.750523 0.500000 Zn\n0.750523 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.458906 P\n0.666667 0.333333 0.541094 P\n0.405757 0.000000 0.000000 Pb\n0.594243 0.594243 0.000000 Pb\n0.000000 0.405757 0.000000 Pb\n0.216838 0.092165 0.211016 O\n0.875328 0.783162 0.211016 O\n0.907835 0.124672 0.211016 O\n0.124672 0.907835 0.788984 O\n0.783162 0.875328 0.788984 O\n0.092165 0.216838 0.788984 O\n0.333333 0.666667 0.750765 O\n0.666667 0.333333 0.249235 O\n0.202369 0.727380 0.343827 O\n0.525011 0.797631 0.343827 O\n0.272620 0.474989 0.343827 O\n0.474989 0.272620 0.656173 O\n0.797631 0.525011 0.656173 O\n0.727380 0.202369 0.656173 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Zn",
"Te",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-Te-Zn",
"density": 6.158727864228659,
"density_atomic": 0.06927595976450082,
"volume": 332.00550491378283,
"volume_molar": 8.692973407329006,
"formula_full": "Zn3 Te1 P2 Pb3 O14",
"formula_reduced": "Zn3TeP2Pb3O14",
"formula_anonymous": "AB2C3D3E14",
"energy": -146.17754027,
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"band_gap": 3.2694,
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"updated_at": "2021-11-28T01:36:49.503000Z",
"spacegroup": 150
},
{
"id": "mp-540855",
"created_at": "2022-09-04T14:45:06.769252Z",
"structure_string": "Rb24 O4\n1.0\n4.231947 -7.329947 0.000000\n4.231947 7.329947 0.000000\n0.000000 0.000000 30.810834\nRb O\n24 4\ndirect\n0.316641 0.386135 0.139518 Rb\n0.930506 0.316641 0.639518 Rb\n0.386135 0.069494 0.639518 Rb\n0.613865 0.930506 0.139518 Rb\n0.069494 0.683359 0.139518 Rb\n0.683359 0.613865 0.639518 Rb\n0.683359 0.613865 0.860482 Rb\n0.069494 0.683359 0.360482 Rb\n0.613865 0.930506 0.360482 Rb\n0.386135 0.069494 0.860482 Rb\n0.930506 0.316641 0.860482 Rb\n0.316641 0.386135 0.360482 Rb\n0.080627 0.426820 0.250000 Rb\n0.653807 0.080627 0.750000 Rb\n0.426820 0.346193 0.750000 Rb\n0.573180 0.653807 0.250000 Rb\n0.346193 0.919373 0.250000 Rb\n0.919373 0.573180 0.750000 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.333333 0.666667 0.983908 Rb\n0.666667 0.333333 0.483908 Rb\n0.666667 0.333333 0.016092 Rb\n0.333333 0.666667 0.516092 Rb\n0.333333 0.666667 0.187011 O\n0.666667 0.333333 0.687011 O\n0.666667 0.333333 0.812989 O\n0.333333 0.666667 0.312989 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Rb",
"O"
],
"chemical_system": "O-Rb",
"density": 1.837515972748587,
"density_atomic": 0.014648175245156147,
"volume": 1911.5008887717281,
"volume_molar": 41.111883625173036,
"formula_full": "Rb24 O4",
"formula_reduced": "Rb6O",
"formula_anonymous": "AB6",
"energy": -57.76859046,
"energy_per_atom": -2.063163945,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:55.017000Z",
"spacegroup": 176
},
{
"id": "mp-683992",
"created_at": "2022-09-04T14:45:06.789375Z",
"structure_string": "Ce28 Ge8 Pd16\n1.0\n8.183905 -0.278074 0.001821\n-3.891277 10.609495 -0.006434\n0.002963 -0.007632 14.425547\nCe Ge Pd\n28 8 16\ndirect\n0.623497 0.006757 0.323519 Ce\n0.638104 0.366690 0.712149 Ce\n0.012258 0.351547 0.431357 Ce\n0.625078 0.653250 0.536757 Ce\n0.105938 0.858447 0.821868 Ce\n0.374639 0.992248 0.677324 Ce\n0.105512 0.358490 0.678388 Ce\n0.013443 0.850920 0.068266 Ce\n0.177038 0.402312 0.049739 Ce\n0.177060 0.902318 0.450067 Ce\n0.625070 0.508475 0.176002 Ce\n0.381422 0.678445 0.686986 Ce\n0.637377 0.866436 0.787911 Ce\n0.375580 0.492598 0.822733 Ce\n0.986792 0.147991 0.930871 Ce\n0.895417 0.642090 0.321869 Ce\n0.617517 0.319663 0.312936 Ce\n0.382958 0.178765 0.812768 Ce\n0.823542 0.098247 0.549902 Ce\n0.894373 0.141173 0.178317 Ce\n0.617210 0.821310 0.186776 Ce\n0.824239 0.598907 0.950257 Ce\n0.360977 0.132270 0.211442 Ce\n0.373426 0.347101 0.464030 Ce\n0.362328 0.633901 0.287932 Ce\n0.987921 0.648225 0.569144 Ce\n0.624978 0.152681 0.963444 Ce\n0.373353 0.847383 0.036567 Ce\n0.931957 0.879704 0.628209 Ge\n0.931474 0.379571 0.871958 Ge\n0.988092 0.924747 0.263255 Ge\n0.011984 0.575080 0.763644 Ge\n0.068399 0.120472 0.371969 Ge\n0.988331 0.425280 0.236618 Ge\n0.068347 0.620877 0.127984 Ge\n0.012203 0.075081 0.736533 Ge\n0.248125 0.344045 0.261760 Pd\n0.221334 0.649495 0.906634 Pd\n0.752073 0.655840 0.738428 Pd\n0.505463 0.629737 0.022737 Pd\n0.752044 0.156106 0.761720 Pd\n0.260430 0.109301 0.020490 Pd\n0.260423 0.609531 0.479532 Pd\n0.739772 0.890482 0.979797 Pd\n0.739834 0.390417 0.520631 Pd\n0.248121 0.844221 0.238162 Pd\n0.505358 0.129295 0.477219 Pd\n0.221189 0.149024 0.593667 Pd\n0.494904 0.870701 0.523031 Pd\n0.495336 0.370727 0.976918 Pd\n0.778876 0.350745 0.093297 Pd\n0.778882 0.850880 0.406483 Pd\n",
"nsites": 52,
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],
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"volume": 1236.9186502439097,
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"formula_full": "Ce28 Ge8 Pd16",
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"formula_anonymous": "A2B4C7",
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"spacegroup": 14
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{
"id": "mp-17220",
"created_at": "2022-09-04T14:45:10.915659Z",
"structure_string": "Rb12 Ta4 S16\n1.0\n9.714236 0.000000 0.000000\n0.000000 9.872597 0.000000\n0.000000 0.000000 11.306758\nRb Ta S\n12 4 16\ndirect\n0.054394 0.288639 0.543787 Rb\n0.860386 0.922893 0.750000 Rb\n0.139614 0.077107 0.250000 Rb\n0.639614 0.422893 0.250000 Rb\n0.945606 0.711361 0.456213 Rb\n0.445606 0.788639 0.043787 Rb\n0.554394 0.211361 0.543787 Rb\n0.054394 0.288639 0.956213 Rb\n0.945606 0.711361 0.043787 Rb\n0.554394 0.211361 0.956213 Rb\n0.445606 0.788639 0.456213 Rb\n0.360386 0.577107 0.750000 Rb\n0.282286 0.013273 0.750000 Ta\n0.782286 0.486727 0.750000 Ta\n0.217714 0.513273 0.250000 Ta\n0.717714 0.986727 0.250000 Ta\n0.302666 0.244494 0.750000 S\n0.802666 0.255506 0.750000 S\n0.197334 0.744494 0.250000 S\n0.697334 0.755506 0.250000 S\n0.998081 0.580783 0.750000 S\n0.498081 0.919217 0.750000 S\n0.501919 0.080783 0.250000 S\n0.001919 0.419217 0.250000 S\n0.833124 0.050544 0.082868 S\n0.333124 0.449456 0.417132 S\n0.666876 0.550544 0.917132 S\n0.166876 0.949456 0.582868 S\n0.166876 0.949456 0.917132 S\n0.833124 0.050544 0.417132 S\n0.333124 0.449456 0.082868 S\n0.666876 0.550544 0.582868 S\n",
"nsites": 32,
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"elements": [
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"S"
],
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"density": 3.464567237909982,
"density_atomic": 0.02951017750054562,
"volume": 1084.3716544710157,
"volume_molar": 20.406996060557937,
"formula_full": "Rb12 Ta4 S16",
"formula_reduced": "Rb3TaS4",
"formula_anonymous": "AB3C4",
"energy": -174.31283342,
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"updated_at": "2021-11-28T01:36:50.649000Z",
"spacegroup": 62
},
{
"id": "mp-1193900",
"created_at": "2022-09-04T14:45:11.883350Z",
"structure_string": "Pr2 Co16 P10\n1.0\n0.000000 3.544736 0.000000\n0.000000 0.000000 9.241546\n10.422598 0.000000 0.000000\nPr Co P\n2 16 10\ndirect\n0.750000 0.823201 0.750000 Pr\n0.250000 0.176799 0.250000 Pr\n0.750000 0.520932 0.916774 Co\n0.750000 0.520932 0.583226 Co\n0.250000 0.479068 0.083226 Co\n0.250000 0.479068 0.416774 Co\n0.750000 0.110391 0.996012 Co\n0.750000 0.110391 0.503988 Co\n0.250000 0.889609 0.003988 Co\n0.250000 0.889609 0.496012 Co\n0.750000 0.697496 0.107273 Co\n0.750000 0.697496 0.392727 Co\n0.250000 0.302504 0.892727 Co\n0.250000 0.302504 0.607273 Co\n0.750000 0.151602 0.750000 Co\n0.250000 0.848398 0.250000 Co\n0.250000 0.545959 0.750000 Co\n0.750000 0.454041 0.250000 Co\n0.750000 0.932523 0.130458 P\n0.750000 0.932523 0.369542 P\n0.250000 0.067477 0.869542 P\n0.250000 0.067477 0.630458 P\n0.750000 0.339093 0.057360 P\n0.750000 0.339093 0.442640 P\n0.250000 0.660907 0.942640 P\n0.250000 0.660907 0.557360 P\n0.750000 0.385265 0.750000 P\n0.250000 0.614735 0.250000 P\n",
"nsites": 28,
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"elements": [
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],
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"density": 7.4628886258483895,
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"volume": 341.43222862374273,
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"formula_full": "Pr2 Co16 P10",
"formula_reduced": "PrCo8P5",
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"spacegroup": 59
},
{
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{
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{
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{
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}