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{
"id": "mp-771238",
"created_at": "2022-09-04T14:43:24.420729Z",
"structure_string": "Y8 Te4 O24\n1.0\n5.453054 0.000000 0.000000\n0.000000 7.719129 0.000000\n0.000000 2.775738 11.202730\nY Te O\n8 4 24\ndirect\n0.740504 0.000000 0.750000 Y\n0.259496 0.000000 0.250000 Y\n0.193855 0.788621 0.577197 Y\n0.806145 0.788621 0.077197 Y\n0.686715 0.500000 0.750000 Y\n0.313285 0.500000 0.250000 Y\n0.193855 0.211379 0.922803 Y\n0.806145 0.211379 0.422803 Y\n0.254065 0.725948 0.885415 Te\n0.745935 0.725948 0.385415 Te\n0.254065 0.274052 0.614585 Te\n0.745935 0.274052 0.114585 Te\n0.050770 0.941353 0.893735 O\n0.532174 0.849956 0.932051 O\n0.949230 0.941353 0.393735 O\n0.450152 0.792575 0.730656 O\n0.467826 0.849956 0.432051 O\n0.979358 0.706446 0.774568 O\n0.549848 0.792575 0.230656 O\n0.856329 0.640152 0.548731 O\n0.373490 0.492386 0.886135 O\n0.020642 0.706446 0.274568 O\n0.373490 0.507614 0.613865 O\n0.856329 0.359848 0.951269 O\n0.143671 0.640152 0.048731 O\n0.626510 0.492386 0.386135 O\n0.979358 0.293554 0.725432 O\n0.626510 0.507614 0.113865 O\n0.143671 0.359848 0.451269 O\n0.450152 0.207425 0.769344 O\n0.020642 0.293554 0.225432 O\n0.532174 0.150044 0.567949 O\n0.549848 0.207425 0.269344 O\n0.050770 0.058647 0.606265 O\n0.467826 0.150044 0.067949 O\n0.949230 0.058647 0.106265 O\n",
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"formula_full": "Y8 Te4 O24",
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"spacegroup": 13
},
{
"id": "mp-27666",
"created_at": "2022-09-04T14:43:24.667826Z",
"structure_string": "Ir2 Cl6\n1.0\n5.318914 3.072115 0.000000\n-5.318914 3.072115 0.000000\n0.000000 1.984753 6.205517\nIr Cl\n2 6\ndirect\n0.166678 0.833322 0.000000 Ir\n0.833322 0.166678 0.000000 Ir\n0.432623 0.078631 0.208419 Cl\n0.921369 0.567377 0.791581 Cl\n0.213335 0.213335 0.791309 Cl\n0.786665 0.786665 0.208691 Cl\n0.078631 0.432623 0.208419 Cl\n0.567377 0.921369 0.791581 Cl\n",
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"formula_full": "Ir2 Cl6",
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},
{
"id": "mp-729895",
"created_at": "2022-09-04T14:43:24.342356Z",
"structure_string": "Bi3 P3 O12\n1.0\n3.558221 -6.163020 0.000000\n3.558221 6.163020 0.000000\n0.000000 0.000000 6.481141\nBi P O\n3 3 12\ndirect\n0.490128 0.000000 0.833333 Bi\n0.509872 0.509872 0.500000 Bi\n0.000000 0.490128 0.166667 Bi\n0.459744 0.000000 0.333333 P\n0.540256 0.540256 0.000000 P\n0.000000 0.459744 0.666667 P\n0.259978 0.847793 0.198893 O\n0.587815 0.740022 0.865559 O\n0.152207 0.412185 0.532226 O\n0.740022 0.587815 0.134441 O\n0.847793 0.259978 0.801107 O\n0.412185 0.152207 0.467774 O\n0.521368 0.876241 0.492564 O\n0.354873 0.478632 0.159231 O\n0.123759 0.645127 0.825898 O\n0.478632 0.354873 0.840769 O\n0.876241 0.521368 0.507436 O\n0.645127 0.123759 0.174102 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.326808161165226,
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"volume": 284.25490081052493,
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"formula_full": "Bi3 P3 O12",
"formula_reduced": "BiPO4",
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},
{
"id": "mp-1019564",
"created_at": "2022-09-04T14:43:24.357692Z",
"structure_string": "Ca6 Ge2 O1\n1.0\n0.000000 4.812156 4.812156\n4.812156 0.000000 4.812156\n4.812156 4.812156 0.000000\nCa Ge O\n6 2 1\ndirect\n0.246477 0.753523 0.246477 Ca\n0.753523 0.753523 0.246477 Ca\n0.753523 0.246477 0.246477 Ca\n0.753523 0.246477 0.753523 Ca\n0.246477 0.246477 0.753523 Ca\n0.246477 0.753523 0.753523 Ca\n0.750000 0.750000 0.750000 Ge\n0.250000 0.250000 0.250000 Ge\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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"density": 2.993319557007862,
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"volume": 222.86870476062057,
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"formula_full": "Ca6 Ge2 O1",
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"formula_anonymous": "AB2C6",
"energy": -35.86206772,
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"spacegroup": 225
},
{
"id": "mp-1177764",
"created_at": "2022-09-04T14:43:24.358661Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n9.709017 0.000000 0.000000\n-0.103053 9.759995 0.000000\n-2.102899 -0.279681 11.080860\nLi Mn P O\n6 8 16 56\ndirect\n0.912402 0.104219 0.981851 Li\n0.583300 0.589261 0.024115 Li\n0.408189 0.033583 0.504093 Li\n0.092299 0.894214 0.017711 Li\n0.155449 0.579526 0.531170 Li\n0.100909 0.288021 0.450194 Li\n0.800393 0.927019 0.339922 Mn\n0.725882 0.223863 0.169636 Mn\n0.771090 0.710961 0.828575 Mn\n0.694608 0.425875 0.657412 Mn\n0.302547 0.582489 0.324272 Mn\n0.241718 0.293198 0.172129 Mn\n0.281574 0.771309 0.832503 Mn\n0.191473 0.072068 0.666256 Mn\n0.978298 0.446025 0.246811 P\n0.877638 0.711995 0.119817 P\n0.934999 0.931377 0.753303 P\n0.863324 0.150010 0.568851 P\n0.625336 0.656273 0.422380 P\n0.571609 0.427265 0.244153 P\n0.466113 0.066527 0.237260 P\n0.619503 0.206975 0.887258 P\n0.385435 0.790677 0.112953 P\n0.529098 0.935543 0.751864 P\n0.434994 0.565869 0.756183 P\n0.371146 0.344582 0.580218 P\n0.126508 0.857143 0.430005 P\n0.061902 0.068043 0.244313 P\n0.117402 0.287694 0.880664 P\n0.028083 0.557173 0.758125 P\n0.984579 0.430030 0.378878 O\n0.975116 0.849304 0.445167 O\n0.912272 0.074909 0.275296 O\n0.898045 0.334699 0.161260 O\n0.901958 0.586713 0.211250 O\n0.808390 0.820297 0.190519 O\n0.773890 0.660589 0.004289 O\n0.973424 0.248612 0.899681 O\n0.862599 0.063941 0.690399 O\n0.937508 0.943545 0.887572 O\n0.875673 0.546275 0.789157 O\n0.808888 0.291563 0.598029 O\n0.843208 0.805201 0.702599 O\n0.773477 0.070167 0.463897 O\n0.707155 0.584869 0.529692 O\n0.664997 0.311136 0.306520 O\n0.670316 0.801245 0.396801 O\n0.615400 0.060277 0.203408 O\n0.636502 0.569735 0.300394 O\n0.587751 0.420784 0.113399 O\n0.527879 0.755633 0.089882 O\n0.721155 0.156535 0.000774 O\n0.680031 0.325395 0.825624 O\n0.602045 0.083054 0.791879 O\n0.587026 0.569261 0.728189 O\n0.619102 0.832391 0.833839 O\n0.460019 0.098000 0.365523 O\n0.522152 0.340600 0.561568 O\n0.465464 0.653468 0.427881 O\n0.521309 0.924352 0.619346 O\n0.377562 0.162801 0.145037 O\n0.417819 0.420718 0.266879 O\n0.396978 0.917483 0.207380 O\n0.310392 0.680515 0.172669 O\n0.283565 0.840459 0.997520 O\n0.478427 0.249734 0.913617 O\n0.431262 0.588821 0.888052 O\n0.371382 0.418325 0.710612 O\n0.382519 0.936973 0.792325 O\n0.313535 0.198582 0.592284 O\n0.332870 0.673229 0.688759 O\n0.272203 0.425723 0.486525 O\n0.220609 0.945673 0.529570 O\n0.154141 0.193012 0.300283 O\n0.186088 0.714334 0.413026 O\n0.134582 0.459133 0.217906 O\n0.063945 0.058396 0.111197 O\n0.134467 0.933398 0.305088 O\n0.016459 0.753410 0.091786 O\n0.211063 0.337560 0.999580 O\n0.190107 0.177280 0.814517 O\n0.102814 0.413357 0.790675 O\n0.112738 0.664844 0.845928 O\n0.084551 0.923133 0.722184 O\n0.017777 0.166343 0.557595 O\n0.026498 0.574911 0.627692 O\n",
"nsites": 86,
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"formula_full": "Li6 Mn8 P16 O56",
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"updated_at": "2021-11-28T01:36:16.109000Z",
"spacegroup": 1
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{
"id": "mp-561567",
"created_at": "2022-09-04T14:43:24.365462Z",
"structure_string": "Cs4 Cd1 Ni3 F12\n1.0\n10.311637 -3.150402 0.000000\n10.311637 3.150402 0.000000\n9.349130 0.000000 5.371096\nCs Cd Ni F\n4 1 3 12\ndirect\n0.714924 0.714924 0.714924 Cs\n0.869817 0.869817 0.869817 Cs\n0.285076 0.285076 0.285076 Cs\n0.130183 0.130183 0.130183 Cs\n0.000000 0.000000 0.000000 Cd\n0.410207 0.410207 0.410207 Ni\n0.589793 0.589793 0.589793 Ni\n0.500000 0.500000 0.500000 Ni\n0.174553 0.597133 0.597133 F\n0.597133 0.597133 0.174553 F\n0.692710 0.216295 0.216295 F\n0.307290 0.783705 0.783705 F\n0.216295 0.216295 0.692710 F\n0.825447 0.402867 0.402867 F\n0.783705 0.783705 0.307290 F\n0.402867 0.402867 0.825447 F\n0.402867 0.825447 0.402867 F\n0.216295 0.692710 0.216295 F\n0.783705 0.307290 0.783705 F\n0.597133 0.174553 0.597133 F\n",
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{
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"structure_string": "Nd11 In9 Pd4\n1.0\n7.623944 -11.462038 0.000000\n7.623944 11.462038 0.000000\n0.000000 0.000000 3.761530\nNd In Pd\n11 9 4\ndirect\n0.293878 0.293878 0.000000 Nd\n0.414149 0.071909 0.000000 Nd\n0.362602 0.637398 0.000000 Nd\n0.160628 0.839372 0.000000 Nd\n0.637398 0.362602 0.000000 Nd\n0.706122 0.706122 0.000000 Nd\n0.839372 0.160628 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.071909 0.414149 0.000000 Nd\n0.585851 0.928091 0.000000 Nd\n0.928091 0.585851 0.000000 Nd\n0.784594 0.928238 0.500000 In\n0.156661 0.633546 0.500000 In\n0.928238 0.784594 0.500000 In\n0.633546 0.156661 0.500000 In\n0.071762 0.215406 0.500000 In\n0.366454 0.843339 0.500000 In\n0.500000 0.500000 0.000000 In\n0.215406 0.071762 0.500000 In\n0.843339 0.366454 0.500000 In\n0.552736 0.756713 0.500000 Pd\n0.447264 0.243287 0.500000 Pd\n0.756713 0.552736 0.500000 Pd\n0.243287 0.447264 0.500000 Pd\n",
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{
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{
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{
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{
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}