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{
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{
"id": "mp-1018147",
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"structure_string": "Eu2 Pd2\n1.0\n2.067773 -5.647506 0.000000\n2.067773 5.647506 0.000000\n0.000000 0.000000 4.546752\nEu Pd\n2 2\ndirect\n0.862046 0.137954 0.750000 Eu\n0.137954 0.862046 0.250000 Eu\n0.577110 0.422890 0.750000 Pd\n0.422890 0.577110 0.250000 Pd\n",
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{
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"structure_string": "Ni4 Sn4 H48 O24 F24\n1.0\n6.549860 -0.017418 -0.712923\n-0.823237 6.472437 12.464266\n1.590611 -13.005922 1.429070\nNi Sn H O F\n4 4 48 24 24\ndirect\n0.500128 0.250417 0.375186 Ni\n0.499844 0.749588 0.624717 Ni\n0.500113 0.249739 0.874819 Ni\n0.499974 0.750266 0.125288 Ni\n0.000004 0.999999 0.499999 Sn\n0.000041 0.500014 0.749891 Sn\n0.000006 0.999999 0.000002 Sn\n0.999964 0.499993 0.250115 Sn\n0.681731 0.275182 0.188434 H\n0.681654 0.775191 0.438591 H\n0.681822 0.275143 0.688620 H\n0.681822 0.775161 0.938493 H\n0.898285 0.340892 0.395306 H\n0.897888 0.840781 0.645211 H\n0.897984 0.340876 0.895250 H\n0.898220 0.840908 0.145298 H\n0.550376 0.449241 0.383608 H\n0.550411 0.948866 0.633742 H\n0.550365 0.448900 0.883709 H\n0.550304 0.949247 0.133600 H\n0.318358 0.224826 0.561427 H\n0.318278 0.724835 0.811584 H\n0.318185 0.224843 0.061514 H\n0.318187 0.724863 0.311388 H\n0.102060 0.159206 0.354791 H\n0.101658 0.659094 0.604696 H\n0.101791 0.159097 0.854705 H\n0.102030 0.659133 0.104753 H\n0.449599 0.051110 0.366264 H\n0.449633 0.550733 0.616398 H\n0.449706 0.050753 0.866407 H\n0.449646 0.551103 0.116295 H\n0.666746 0.157424 0.175920 H\n0.667108 0.657300 0.425470 H\n0.667370 0.157233 0.675483 H\n0.666915 0.657414 0.926012 H\n0.806054 0.333520 0.509490 H\n0.805477 0.833375 0.759280 H\n0.805625 0.333488 0.009347 H\n0.806046 0.833581 0.259477 H\n0.332928 0.342693 0.574514 H\n0.333289 0.842569 0.824063 H\n0.333099 0.342594 0.073987 H\n0.332649 0.842775 0.324516 H\n0.194442 0.166603 0.240691 H\n0.193862 0.666457 0.490481 H\n0.193963 0.166425 0.740532 H\n0.194385 0.666521 0.990663 H\n0.685209 0.097126 0.381945 H\n0.685270 0.597031 0.632085 H\n0.685378 0.096913 0.882102 H\n0.685275 0.597211 0.132012 H\n0.314723 0.403001 0.367927 H\n0.314784 0.902906 0.618068 H\n0.314744 0.402790 0.867993 H\n0.314644 0.903085 0.117906 H\n0.794277 0.302460 0.430002 O\n0.794032 0.802177 0.679783 O\n0.794234 0.302247 0.929848 O\n0.794211 0.802485 0.179998 O\n0.604731 0.221438 0.213683 O\n0.604668 0.721174 0.463407 O\n0.604745 0.221074 0.713341 O\n0.604687 0.721382 0.963671 O\n0.395309 0.278808 0.536547 O\n0.395243 0.778544 0.786271 O\n0.395321 0.278623 0.036340 O\n0.395269 0.778932 0.286671 O\n0.205867 0.197811 0.320192 O\n0.205610 0.697531 0.569973 O\n0.205818 0.197518 0.820011 O\n0.205793 0.697761 0.070163 O\n0.557344 0.103141 0.353871 O\n0.557462 0.602558 0.603589 O\n0.557642 0.102557 0.853619 O\n0.557356 0.603186 0.103969 O\n0.442519 0.397418 0.396390 O\n0.442642 0.896835 0.646106 O\n0.442667 0.396809 0.896030 O\n0.442379 0.897440 0.146389 O\n0.834413 0.374525 0.651634 F\n0.834169 0.874535 0.901752 F\n0.834211 0.374477 0.151983 F\n0.834117 0.874535 0.401929 F\n0.070875 0.417102 0.334127 F\n0.071120 0.917073 0.584003 F\n0.070976 0.417101 0.833877 F\n0.071156 0.917160 0.083953 F\n0.749076 0.035503 0.100791 F\n0.748968 0.535484 0.350792 F\n0.749112 0.035434 0.600714 F\n0.749068 0.535558 0.850517 F\n0.165844 0.125466 0.098258 F\n0.165601 0.625483 0.348377 F\n0.165879 0.125455 0.598068 F\n0.165777 0.625528 0.848026 F\n0.928898 0.082928 0.415996 F\n0.929144 0.582911 0.665873 F\n0.928858 0.082844 0.916060 F\n0.929034 0.582907 0.166134 F\n0.251043 0.464530 0.649219 F\n0.250943 0.964507 0.899216 F\n0.250943 0.464452 0.149490 F\n0.250896 0.964561 0.399281 F\n",
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"volume": 1121.7169734947006,
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"formula_full": "Ni4 Sn4 H48 O24 F24",
"formula_reduced": "NiSnH12(OF)6",
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"energy": -545.42133928,
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"spacegroup": 148
},
{
"id": "mp-761842",
"created_at": "2022-09-04T14:47:12.502007Z",
"structure_string": "Hf3 Sn1 O8\n1.0\n5.778720 0.000000 0.000000\n0.000000 4.907788 0.000000\n0.000000 0.034157 5.251373\nHf Sn O\n3 1 8\ndirect\n0.180254 0.000000 0.500000 Hf\n0.678165 0.500000 0.500000 Hf\n0.324819 0.500000 0.000000 Hf\n0.828778 0.000000 0.000000 Sn\n0.891152 0.774396 0.671327 O\n0.106569 0.773251 0.174798 O\n0.391389 0.721414 0.670501 O\n0.604881 0.728003 0.171308 O\n0.604881 0.271997 0.828692 O\n0.391389 0.278586 0.329499 O\n0.891152 0.225604 0.328673 O\n0.106569 0.226749 0.825202 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Hf-O-Sn",
"density": 8.720930515443603,
"density_atomic": 0.08057325950553798,
"volume": 148.93278581059778,
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"formula_full": "Hf3 Sn1 O8",
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"formula_anonymous": "AB3C8",
"energy": -115.65366308,
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"spacegroup": 3
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{
"id": "mp-11736",
"created_at": "2022-09-04T14:47:12.510217Z",
"structure_string": "Zr2 Si2 O8\n1.0\n-2.393079 2.393079 5.329388\n2.393079 -2.393079 5.329388\n2.393079 2.393079 -5.329388\nZr Si O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Zr\n0.250000 0.750000 0.500000 Zr\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.829989 0.431155 0.915714 O\n0.181155 0.765442 0.101166 O\n0.664275 0.079989 0.898834 O\n0.515442 0.914275 0.084286 O\n0.234558 0.335725 0.415714 O\n0.085725 0.170011 0.601166 O\n0.568845 0.484558 0.398834 O\n0.920011 0.818845 0.584286 O\n",
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"formula_full": "Zr2 Si2 O8",
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"spacegroup": 88
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{
"id": "mp-1202791",
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"structure_string": "Y6 Zn30\n1.0\n4.466983 -7.737041 0.000000\n4.466983 7.737041 0.000000\n0.000000 0.000000 9.033254\nY Zn\n6 30\ndirect\n0.190835 0.809165 0.250000 Y\n0.190835 0.381670 0.250000 Y\n0.618330 0.809165 0.250000 Y\n0.809165 0.190835 0.750000 Y\n0.809165 0.618330 0.750000 Y\n0.381670 0.190835 0.750000 Y\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.485679 Zn\n0.666667 0.333333 0.514321 Zn\n0.666667 0.333333 0.985679 Zn\n0.333333 0.666667 0.014321 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.568272 0.431728 0.250000 Zn\n0.568272 0.136543 0.250000 Zn\n0.863457 0.431728 0.250000 Zn\n0.431728 0.568272 0.750000 Zn\n0.431728 0.863457 0.750000 Zn\n0.136543 0.568272 0.750000 Zn\n0.839888 0.160112 0.408962 Zn\n0.839888 0.679776 0.408962 Zn\n0.320224 0.160112 0.408962 Zn\n0.160112 0.839888 0.591038 Zn\n0.160112 0.320224 0.591038 Zn\n0.679776 0.839888 0.591038 Zn\n0.160112 0.839888 0.908962 Zn\n0.160112 0.320224 0.908962 Zn\n0.679776 0.839888 0.908962 Zn\n0.839888 0.160112 0.091038 Zn\n0.839888 0.679776 0.091038 Zn\n0.320224 0.160112 0.091038 Zn\n",
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{
"id": "mp-1517964",
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"structure_string": "K1 Sm1 Mn4 O12\n1.0\n0.000000 3.773568 3.798571\n0.000000 -3.773568 3.798571\n7.603999 0.000000 0.000000\nK Sm Mn O\n1 1 4 12\ndirect\n0.993708 0.993708 0.500000 K\n0.511052 0.511052 -0.000000 Sm\n0.503203 0.006024 0.742737 Mn\n0.503203 0.006024 0.257263 Mn\n0.006024 0.503203 0.257263 Mn\n0.006024 0.503203 0.742737 Mn\n0.755432 0.243697 0.777499 O\n0.243697 0.755432 0.777499 O\n0.243697 0.755432 0.222501 O\n0.755432 0.243697 0.222501 O\n0.715638 0.715638 0.741491 O\n0.270116 0.270116 0.790474 O\n0.270116 0.270116 0.209526 O\n0.715638 0.715638 0.258509 O\n0.521010 0.966574 -0.000000 O\n0.477831 0.040604 0.500000 O\n0.966574 0.521010 -0.000000 O\n0.040604 0.477831 0.500000 O\n",
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"formula_full": "K1 Sm1 Mn4 O12",
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{
"id": "mp-646129",
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"structure_string": "Rb4 Eu4 As4 S12\n1.0\n8.361898 0.000000 0.000000\n0.000000 8.839751 0.000000\n0.000000 2.517977 9.178006\nRb Eu As S\n4 4 4 12\ndirect\n0.067663 0.729155 0.911642 Rb\n0.567663 0.770845 0.088358 Rb\n0.432337 0.229155 0.911642 Rb\n0.932337 0.270845 0.088358 Rb\n0.283515 0.028468 0.437871 Eu\n0.216485 0.528468 0.437871 Eu\n0.783515 0.471532 0.562129 Eu\n0.716485 0.971532 0.562129 Eu\n0.952287 0.851530 0.273390 As\n0.047713 0.148470 0.726610 As\n0.547713 0.351530 0.273390 As\n0.452287 0.648470 0.726610 As\n0.510239 0.719025 0.479972 S\n0.586329 0.102445 0.255657 S\n0.489761 0.280975 0.520028 S\n0.802538 0.075329 0.822024 S\n0.697462 0.575329 0.822024 S\n0.010239 0.780975 0.520028 S\n0.302538 0.424671 0.177976 S\n0.989761 0.219025 0.479972 S\n0.086329 0.397555 0.744343 S\n0.197462 0.924671 0.177976 S\n0.413671 0.897555 0.744343 S\n0.913671 0.602445 0.255657 S\n",
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{
"id": "mp-772783",
"created_at": "2022-09-04T14:46:14.061787Z",
"structure_string": "Li4 Mg6 Ti12 O32\n1.0\n8.475387 0.000000 0.000000\n0.000000 8.470212 0.000000\n0.000000 0.054255 8.471932\nLi Mg Ti O\n4 6 12 32\ndirect\n0.504491 0.746841 0.997745 Li\n0.375623 0.625869 0.374342 Li\n0.875623 0.374131 0.625658 Li\n0.004491 0.253159 0.002255 Li\n0.498361 0.247045 0.504353 Mg\n0.244447 0.002428 0.252995 Mg\n0.744447 0.997572 0.747005 Mg\n0.998361 0.752955 0.495647 Mg\n0.751857 0.505417 0.246093 Mg\n0.251857 0.494583 0.753907 Mg\n0.866827 0.130898 0.366058 Ti\n0.115804 0.123442 0.640021 Ti\n0.373403 0.112465 0.887153 Ti\n0.873403 0.887535 0.112847 Ti\n0.615804 0.876558 0.359979 Ti\n0.366827 0.869102 0.633942 Ti\n0.136798 0.634561 0.117830 Ti\n0.880412 0.625439 0.871406 Ti\n0.624840 0.619356 0.623473 Ti\n0.124840 0.380644 0.376527 Ti\n0.380412 0.374561 0.128594 Ti\n0.636798 0.365439 0.882170 Ti\n0.606201 0.147287 0.858288 O\n0.110553 0.140480 0.387141 O\n0.361485 0.142009 0.106553 O\n0.145256 0.138323 0.853819 O\n0.894382 0.120254 0.611897 O\n0.646004 0.108478 0.389141 O\n0.361310 0.110680 0.636189 O\n0.888037 0.105170 0.142873 O\n0.388037 0.894830 0.857127 O\n0.861310 0.889320 0.363811 O\n0.146004 0.891522 0.610859 O\n0.394382 0.879746 0.388103 O\n0.645256 0.861677 0.146181 O\n0.861485 0.857991 0.893447 O\n0.610553 0.859520 0.612859 O\n0.106201 0.852713 0.141712 O\n0.387687 0.642201 0.627635 O\n0.888646 0.637154 0.109538 O\n0.629963 0.639680 0.395300 O\n0.862267 0.629516 0.643000 O\n0.104604 0.611534 0.890882 O\n0.355132 0.609429 0.122207 O\n0.639792 0.610174 0.857759 O\n0.120814 0.604929 0.362153 O\n0.620814 0.395071 0.637847 O\n0.139792 0.389826 0.142241 O\n0.855132 0.390571 0.877793 O\n0.604604 0.388466 0.109118 O\n0.362267 0.370484 0.357000 O\n0.129963 0.360320 0.604700 O\n0.388646 0.362846 0.890462 O\n0.887687 0.357799 0.372365 O\n",
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"formula_full": "Li4 Mg6 Ti12 O32",
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