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{
"id": "mp-773602",
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{
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{
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"formula_full": "Tb8 Hf4 S20",
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"spacegroup": 62
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{
"id": "mp-25958",
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"structure_string": "Mn8 P6 O24\n1.0\n7.753691 0.000000 0.000000\n-0.515440 8.192799 0.000000\n-3.796467 -3.569828 8.218858\nMn P O\n8 6 24\ndirect\n0.026580 0.798030 0.456516 Mn\n0.270486 0.920589 0.931672 Mn\n0.279568 0.533497 0.931143 Mn\n0.315472 0.617348 0.304723 Mn\n0.684528 0.382652 0.695277 Mn\n0.720432 0.466503 0.068857 Mn\n0.729514 0.079411 0.068328 Mn\n0.973420 0.201970 0.543484 Mn\n0.016284 0.252478 0.934071 P\n0.295050 0.548010 0.612813 P\n0.402010 0.142528 0.751035 P\n0.597990 0.857472 0.248965 P\n0.704950 0.451990 0.387187 P\n0.983716 0.747522 0.065929 P\n0.078277 0.077872 0.904758 O\n0.270003 0.653222 0.770123 O\n0.061098 0.711801 0.228715 O\n0.185587 0.058831 0.626274 O\n0.157745 0.364742 0.521113 O\n0.247858 0.659213 0.504003 O\n0.424593 0.336700 0.870426 O\n0.461956 0.029560 0.855788 O\n0.140803 0.744392 0.003798 O\n0.185753 0.418224 0.058596 O\n0.505235 0.536155 0.655575 O\n0.529515 0.153642 0.666606 O\n0.470485 0.846358 0.333394 O\n0.494765 0.463845 0.344425 O\n0.814247 0.581776 0.941404 O\n0.859197 0.255608 0.996202 O\n0.538044 0.970440 0.144212 O\n0.575407 0.663300 0.129574 O\n0.752142 0.340787 0.495997 O\n0.842255 0.635258 0.478887 O\n0.814413 0.941169 0.373726 O\n0.938902 0.288199 0.771285 O\n0.729997 0.346778 0.229877 O\n0.921723 0.922128 0.095242 O\n",
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"volume": 522.0982850793193,
"volume_molar": 8.274077271848077,
"formula_full": "Mn8 P6 O24",
"formula_reduced": "Mn4(PO4)3",
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"spacegroup": 2
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{
"id": "mp-1095642",
"created_at": "2022-09-04T14:42:56.866166Z",
"structure_string": "Eu8 Ge4\n1.0\n5.026737 0.000000 0.000000\n0.000000 7.668097 0.000000\n0.000000 0.000000 9.315887\nEu Ge\n8 4\ndirect\n0.250000 0.019341 0.315821 Eu\n0.250000 0.519341 0.184179 Eu\n0.750000 0.980659 0.684179 Eu\n0.750000 0.480659 0.815821 Eu\n0.250000 0.156225 0.920156 Eu\n0.250000 0.656225 0.579844 Eu\n0.750000 0.843775 0.079844 Eu\n0.750000 0.343775 0.420156 Eu\n0.250000 0.247090 0.598805 Ge\n0.250000 0.747090 0.901195 Ge\n0.750000 0.752910 0.401195 Ge\n0.750000 0.252910 0.098805 Ge\n",
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"formula_full": "Eu8 Ge4",
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"formula_anonymous": "AB2",
"energy": -107.69323436000002,
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{
"id": "mp-22055",
"created_at": "2022-09-04T14:42:58.034125Z",
"structure_string": "Tb4 Mn4 O12\n1.0\n5.336849 0.000000 0.000000\n0.000000 5.887546 0.000000\n0.000000 0.000000 7.512917\nTb Mn O\n4 4 12\ndirect\n0.518822 0.582125 0.250000 Tb\n0.981178 0.082125 0.250000 Tb\n0.481178 0.417875 0.750000 Tb\n0.018822 0.917875 0.750000 Tb\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.384491 0.959749 0.250000 O\n0.115509 0.459749 0.250000 O\n0.615509 0.040251 0.750000 O\n0.884491 0.540251 0.750000 O\n0.798912 0.825851 0.055417 O\n0.701088 0.325851 0.444583 O\n0.201088 0.174149 0.555417 O\n0.298912 0.674149 0.944583 O\n0.201088 0.174149 0.944583 O\n0.298912 0.674149 0.555417 O\n0.798912 0.825851 0.444583 O\n0.701088 0.325851 0.055417 O\n",
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{
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"structure_string": "Ba6 Cr4 Mo2 O18\n1.0\n-2.898601 -5.020504 0.000000\n-2.898607 5.020508 0.000000\n0.000000 0.000000 -14.243422\nBa Cr Mo O\n6 4 2 18\ndirect\n0.000004 0.999997 0.750004 Ba\n0.999995 0.000002 0.250005 Ba\n0.666674 0.333327 0.602191 Ba\n0.333326 0.666670 0.397821 Ba\n0.333330 0.666674 0.102190 Ba\n0.666672 0.333333 0.897819 Ba\n0.333338 0.666662 0.659352 Cr\n0.666662 0.333336 0.159354 Cr\n0.666666 0.333336 0.340629 Cr\n0.333335 0.666670 0.840633 Cr\n0.000002 0.999998 0.500001 Mo\n0.999999 0.000001 0.999998 Mo\n0.484645 0.969275 0.749996 O\n0.484649 0.515351 0.749999 O\n0.030724 0.515356 0.749997 O\n0.515357 0.030724 0.249994 O\n0.515351 0.484645 0.249994 O\n0.969275 0.484643 0.249994 O\n0.839552 0.679106 0.421724 O\n0.839550 0.160450 0.421725 O\n0.320895 0.160450 0.421725 O\n0.160449 0.320891 0.578282 O\n0.160447 0.839553 0.578281 O\n0.679109 0.839553 0.578281 O\n0.160447 0.320895 0.921725 O\n0.160447 0.839550 0.921724 O\n0.679103 0.839553 0.921725 O\n0.839552 0.679107 0.078280 O\n0.839553 0.160448 0.078280 O\n0.320892 0.160446 0.078280 O\n",
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{
"id": "mp-1197378",
"created_at": "2022-09-04T14:42:58.110769Z",
"structure_string": "Mn8 Se12 O48\n1.0\n10.097054 0.000000 0.000000\n0.000000 7.665690 0.000000\n0.000000 0.370315 13.655311\nMn Se O\n8 12 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.264324 0.463920 0.773177 Mn\n0.764324 0.536080 0.726823 Mn\n0.735676 0.536080 0.226823 Mn\n0.235676 0.463920 0.273177 Mn\n0.540333 0.354887 0.866457 Se\n0.040333 0.645113 0.633543 Se\n0.459667 0.645113 0.133543 Se\n0.959667 0.354887 0.366457 Se\n0.994963 0.341394 0.856913 Se\n0.494963 0.658606 0.643087 Se\n0.005037 0.658606 0.143087 Se\n0.505037 0.341394 0.356913 Se\n0.749550 0.824323 0.888560 Se\n0.249550 0.175677 0.611440 Se\n0.250450 0.175677 0.111440 Se\n0.750450 0.824323 0.388560 Se\n0.888348 0.708976 0.682685 O\n0.388348 0.291024 0.817315 O\n0.111652 0.291024 0.317315 O\n0.611652 0.708976 0.182685 O\n0.130345 0.635995 0.742508 O\n0.630345 0.364005 0.757492 O\n0.869655 0.364005 0.257492 O\n0.369655 0.635995 0.242508 O\n0.093367 0.851063 0.594605 O\n0.593367 0.148937 0.905395 O\n0.906633 0.148937 0.405395 O\n0.406633 0.851063 0.094605 O\n0.901819 0.366940 0.750858 O\n0.401819 0.633060 0.749142 O\n0.098181 0.633060 0.249142 O\n0.598181 0.366940 0.250858 O\n0.137548 0.276955 0.798495 O\n0.637548 0.723045 0.701505 O\n0.862452 0.723045 0.201505 O\n0.362452 0.276955 0.298495 O\n0.934314 0.129598 0.889559 O\n0.434314 0.870402 0.610441 O\n0.065686 0.870402 0.110441 O\n0.565686 0.129598 0.389559 O\n0.107191 0.198566 0.540113 O\n0.607191 0.801434 0.959887 O\n0.892809 0.801434 0.459887 O\n0.392809 0.198566 0.040113 O\n0.268631 0.394988 0.635364 O\n0.768631 0.605012 0.864636 O\n0.731369 0.605012 0.364636 O\n0.231369 0.394988 0.135364 O\n0.873229 0.821635 0.979788 O\n0.373229 0.178365 0.520212 O\n0.126771 0.178365 0.020212 O\n0.626771 0.821635 0.479788 O\n0.870453 0.051610 0.593877 O\n0.370453 0.948390 0.906123 O\n0.129547 0.948390 0.406123 O\n0.629547 0.051610 0.093877 O\n0.257313 0.533645 0.902190 O\n0.757313 0.466355 0.597810 O\n0.742687 0.466355 0.097810 O\n0.242687 0.533645 0.402190 O\n0.633100 0.137810 0.565181 O\n0.133100 0.862190 0.934819 O\n0.366900 0.862190 0.434819 O\n0.866900 0.137810 0.065181 O\n",
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{
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"created_at": "2022-09-04T14:42:58.114826Z",
"structure_string": "Rb2 Ca2 Hf2 F14\n1.0\n-3.470245 -5.653501 0.000000\n-3.470245 5.653501 0.000000\n0.000000 0.000000 -8.612328\nRb Ca Hf F\n2 2 2 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.309306 0.690694 0.750000 Ca\n0.690694 0.309306 0.250000 Ca\n0.693335 0.306665 0.750000 Hf\n0.306665 0.693335 0.250000 Hf\n0.351139 0.066285 0.750000 F\n0.648861 0.933715 0.250000 F\n0.933715 0.648861 0.750000 F\n0.066285 0.351139 0.250000 F\n0.512289 0.487711 0.750000 F\n0.487711 0.512289 0.250000 F\n0.702927 0.297073 0.984167 F\n0.297073 0.702927 0.015833 F\n0.297073 0.702927 0.484167 F\n0.702927 0.297073 0.515833 F\n0.671205 0.979524 0.750000 F\n0.328795 0.020476 0.250000 F\n0.020476 0.328795 0.750000 F\n0.979524 0.671205 0.250000 F\n",
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