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{
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{
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"structure_string": "Ba7 Ti2 Nb4 O21\n1.0\n16.795478 -2.930597 0.000000\n16.795478 2.930597 0.000000\n16.284126 0.000000 5.050121\nBa Ti Nb O\n7 2 4 21\ndirect\n0.764616 0.764616 0.764616 Ba\n0.235384 0.235384 0.235384 Ba\n0.851209 0.851209 0.851209 Ba\n0.148791 0.148791 0.148791 Ba\n0.617716 0.617716 0.617716 Ba\n0.382284 0.382284 0.382284 Ba\n0.000000 0.000000 0.000000 Ba\n0.924494 0.924494 0.924494 Ti\n0.075506 0.075506 0.075506 Ti\n0.543304 0.543304 0.543304 Nb\n0.456696 0.456696 0.456696 Nb\n0.692392 0.692392 0.692392 Nb\n0.307608 0.307608 0.307608 Nb\n0.745216 0.229454 0.745216 O\n0.745216 0.745216 0.229454 O\n0.229454 0.745216 0.745216 O\n0.254784 0.770546 0.254784 O\n0.254784 0.254784 0.770546 O\n0.770546 0.254784 0.254784 O\n0.877505 0.385277 0.877505 O\n0.877505 0.877505 0.385277 O\n0.385277 0.877505 0.877505 O\n0.122495 0.614723 0.122495 O\n0.122495 0.122495 0.614723 O\n0.614723 0.122495 0.122495 O\n0.637503 0.145789 0.637503 O\n0.637503 0.637503 0.145789 O\n0.145789 0.637503 0.637503 O\n0.362497 0.854211 0.362497 O\n0.362497 0.362497 0.854211 O\n0.854211 0.362497 0.362497 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "Ba7 Ti2 Nb4 O21",
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},
{
"id": "mp-1197638",
"created_at": "2022-09-04T14:46:19.764517Z",
"structure_string": "Co2 P6 H32 N8 O22\n1.0\n-0.032840 0.000000 7.912253\n8.015862 0.000000 -1.446737\n0.000000 10.462482 0.000000\nCo P H N O\n2 6 32 8 22\ndirect\n0.641363 0.223128 0.001276 Co\n0.358637 0.776872 0.501276 Co\n0.207004 0.636610 0.989316 P\n0.792996 0.363390 0.489316 P\n0.545516 0.833031 0.052437 P\n0.454484 0.166969 0.552437 P\n0.768510 0.948811 0.833647 P\n0.231490 0.051189 0.333647 P\n0.948738 0.199770 0.006115 H\n0.051262 0.800230 0.506115 H\n0.942312 0.372886 0.087259 H\n0.057688 0.627114 0.587259 H\n0.878308 0.189129 0.153208 H\n0.121692 0.810871 0.653208 H\n0.586326 0.495784 0.908581 H\n0.413674 0.504216 0.408581 H\n0.712178 0.407471 0.814094 H\n0.287822 0.592529 0.314094 H\n0.794183 0.518100 0.938793 H\n0.205817 0.481900 0.438793 H\n0.560568 0.460665 0.134802 H\n0.439432 0.539335 0.634802 H\n0.435460 0.274879 0.168333 H\n0.564540 0.725121 0.668333 H\n0.629976 0.326107 0.228896 H\n0.370024 0.673893 0.728896 H\n0.320609 0.127133 0.005903 H\n0.679391 0.872867 0.505903 H\n0.366764 0.281121 0.899298 H\n0.633236 0.718879 0.399298 H\n0.401300 0.091704 0.862501 H\n0.598700 0.908296 0.362501 H\n0.119816 0.247941 0.722407 H\n0.880184 0.752059 0.222407 H\n0.153440 0.410362 0.808629 H\n0.846560 0.589638 0.308629 H\n0.072545 0.610082 0.177222 H\n0.927455 0.389918 0.677222 H\n0.987787 0.849658 0.920210 H\n0.012213 0.150342 0.420210 H\n0.877081 0.254325 0.069697 N\n0.122919 0.745675 0.569697 N\n0.688792 0.434382 0.907658 N\n0.311208 0.565618 0.407658 N\n0.559703 0.334484 0.147705 N\n0.440297 0.665516 0.647705 N\n0.404819 0.176401 0.935017 N\n0.595181 0.823599 0.435017 N\n0.049067 0.685928 0.930278 O\n0.950933 0.314072 0.430278 O\n0.164111 0.559362 0.127216 O\n0.835889 0.440638 0.627216 O\n0.294991 0.520329 0.911042 O\n0.705009 0.479671 0.411042 O\n0.343762 0.810167 0.014282 O\n0.656238 0.189833 0.514282 O\n0.600314 0.012434 0.097952 O\n0.399686 0.987566 0.597952 O\n0.581026 0.699814 0.140860 O\n0.418974 0.300186 0.640860 O\n0.629065 0.810874 0.913776 O\n0.370935 0.189126 0.413776 O\n0.941568 0.960241 0.911777 O\n0.058432 0.039759 0.411777 O\n0.774261 0.879058 0.702141 O\n0.225739 0.120942 0.202141 O\n0.710910 0.117079 0.846996 O\n0.289090 0.882921 0.346996 O\n0.063756 0.334541 0.757978 O\n0.936244 0.665459 0.257978 O\n",
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"density_atomic": 0.10556947759568186,
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"formula_full": "Co2 P6 H32 N8 O22",
"formula_reduced": "CoP3H16N4O11",
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},
{
"id": "mp-1389627",
"created_at": "2022-09-04T14:46:19.772820Z",
"structure_string": "Zn1 Fe4 S8\n1.0\n5.850410 -3.397872 0.000000\n5.850410 3.397872 0.000000\n3.876953 0.000000 5.544553\nZn Fe S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.742955 0.279187 0.742955 S\n0.742955 0.742955 0.279187 S\n0.279187 0.742955 0.742955 S\n0.740379 0.740379 0.740379 S\n0.259621 0.259621 0.259621 S\n0.257045 0.257045 0.720813 S\n0.720813 0.257045 0.257045 S\n0.257045 0.720813 0.257045 S\n",
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{
"id": "mp-771246",
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"structure_string": "Li2 V3 Te1 O8\n1.0\n6.242590 0.114920 0.081923\n3.220822 5.348549 0.081807\n3.221341 1.859653 5.015725\nLi V Te O\n2 3 1 8\ndirect\n0.127875 0.127877 0.127865 Li\n0.872126 0.872122 0.872134 Li\n0.999995 0.500002 0.500000 V\n0.500010 0.000001 0.499996 V\n0.499996 0.500001 0.000003 V\n0.500005 0.499999 0.499997 Te\n0.265959 0.265930 0.266022 O\n0.258455 0.258519 0.717544 O\n0.258568 0.717484 0.258492 O\n0.717501 0.258494 0.258539 O\n0.282495 0.741507 0.741458 O\n0.741432 0.282511 0.741510 O\n0.741543 0.741480 0.282457 O\n0.734038 0.734070 0.733982 O\n",
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{
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"structure_string": "Mg1 P4 Br12 O4\n1.0\n7.090003 -0.494416 0.009434\n-0.765616 10.108780 -0.003197\n0.012937 -0.005472 11.175192\nMg P Br O\n1 4 12 4\ndirect\n0.501755 0.995771 0.245575 Mg\n0.365754 0.310040 0.246497 P\n0.615756 0.688468 0.745629 P\n0.907834 0.188988 0.744602 P\n0.076465 0.788728 0.245782 P\n0.792968 0.652301 0.589712 Br\n0.844048 0.052053 0.244708 Br\n0.335244 0.846834 0.410271 Br\n0.721909 0.149252 0.901662 Br\n0.207024 0.355614 0.403839 Br\n0.794263 0.653977 0.900726 Br\n0.383114 0.520195 0.746800 Br\n0.721108 0.145168 0.588998 Br\n0.089005 0.030768 0.745760 Br\n0.206761 0.355358 0.089722 Br\n0.333518 0.848525 0.080396 Br\n0.629305 0.449552 0.245849 Br\n0.551387 0.820344 0.745335 O\n0.016385 0.324837 0.743093 O\n0.400151 0.168267 0.246554 O\n0.016664 0.642460 0.244888 O\n",
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{
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"structure_string": "Li7 Mn5 O12\n1.0\n5.970018 0.000000 0.000000\n-0.241590 6.006293 0.000000\n-1.448732 -1.573994 6.153386\nLi Mn O\n7 5 12\ndirect\n0.838588 0.821538 0.324541 Li\n0.165184 0.661499 0.672942 Li\n0.500000 0.500000 0.000000 Li\n0.161412 0.178462 0.675459 Li\n0.500000 0.000000 0.000000 Li\n0.834816 0.338501 0.327058 Li\n0.000000 0.500000 0.000000 Li\n0.676387 0.660953 0.666811 Mn\n0.000000 0.000000 0.000000 Mn\n0.323613 0.339047 0.333189 Mn\n0.671517 0.168589 0.669495 Mn\n0.328483 0.831411 0.330505 Mn\n0.445651 0.910504 0.653814 O\n0.757904 0.760165 0.981367 O\n0.113869 0.584980 0.334308 O\n0.767836 0.222202 0.983799 O\n0.070093 0.091952 0.317026 O\n0.410053 0.425245 0.653747 O\n0.232164 0.777798 0.016201 O\n0.589947 0.574755 0.346253 O\n0.886131 0.415020 0.665692 O\n0.554349 0.089496 0.346186 O\n0.929907 0.908048 0.682974 O\n0.242096 0.239835 0.018633 O\n",
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{
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"elements": [
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],
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"volume": 287.0333289325463,
"volume_molar": 5.761850365477248,
"formula_full": "Li4 Mn8 O18",
"formula_reduced": "Li2Mn4O9",
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},
{
"id": "mp-761236",
"created_at": "2022-09-04T14:46:19.902677Z",
"structure_string": "Li3 Mn3 V3 P12 O42\n1.0\n7.035053 0.000000 0.000000\n-0.289834 -8.158287 0.000000\n-2.396205 0.059472 -13.775959\nLi Mn V P O\n3 3 3 12 42\ndirect\n0.282979 0.863272 0.610892 Li\n0.947893 0.863106 0.276614 Li\n0.386563 0.358031 0.057806 Li\n0.005959 0.006992 0.739352 Mn\n0.671925 0.006861 0.405956 Mn\n0.346963 0.992933 0.068744 Mn\n0.652099 0.505825 0.926827 V\n0.317912 0.493878 0.598863 V\n0.984896 0.495399 0.265770 V\n0.384591 0.175071 0.866398 P\n0.016883 0.780917 0.926605 P\n0.652449 0.286268 0.738700 P\n0.282855 0.678568 0.798512 P\n0.685948 0.781280 0.594139 P\n0.950122 0.679386 0.465968 P\n0.052331 0.176418 0.531905 P\n0.319840 0.287454 0.405223 P\n0.720568 0.177076 0.197887 P\n0.352525 0.781656 0.260116 P\n0.979872 0.290703 0.070434 P\n0.617364 0.682012 0.133717 P\n0.824425 0.339275 0.985036 O\n0.848387 0.679058 0.954520 O\n0.956818 0.932129 0.866826 O\n0.410968 0.038313 0.940861 O\n0.429653 0.344848 0.916669 O\n0.475958 0.662395 0.869801 O\n0.710757 0.440154 0.802970 O\n0.548806 0.152211 0.800635 O\n0.117597 0.652395 0.863844 O\n0.812755 0.200190 0.705537 O\n0.189908 0.174871 0.799318 O\n0.830702 0.825275 0.685278 O\n0.262461 0.844102 0.750045 O\n0.253098 0.535131 0.726076 O\n0.496158 0.336011 0.652094 O\n0.508642 0.686512 0.619941 O\n0.781616 0.652645 0.530235 O\n0.618815 0.932127 0.534090 O\n0.855652 0.172617 0.466991 O\n0.088929 0.038631 0.606477 O\n0.094445 0.347619 0.578070 O\n0.925399 0.844432 0.416245 O\n0.922057 0.535543 0.394030 O\n0.143597 0.672055 0.537668 O\n0.372942 0.439413 0.471303 O\n0.215119 0.150075 0.464808 O\n0.480666 0.202239 0.371835 O\n0.495158 0.827648 0.351792 O\n0.753293 0.038839 0.271746 O\n0.762003 0.347692 0.244688 O\n0.811660 0.669476 0.204680 O\n0.164034 0.338056 0.318497 O\n0.174275 0.689671 0.286731 O\n0.883014 0.150387 0.130913 O\n0.448840 0.648944 0.199277 O\n0.289604 0.931217 0.197678 O\n0.522529 0.176499 0.132342 O\n0.595578 0.848251 0.089247 O\n0.580745 0.537362 0.061512 O\n0.039306 0.441279 0.137680 O\n0.152451 0.214291 0.040898 O\n0.158691 0.821844 0.019808 O\n",
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"formula_full": "Li3 Mn3 V3 P12 O42",
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{
"id": "mp-669435",
"created_at": "2022-09-04T14:46:19.902349Z",
"structure_string": "K4 La4 C4 O16\n1.0\n5.928423 0.000000 0.000000\n0.000000 5.958909 0.000000\n0.000000 0.000000 16.665133\nK La C O\n4 4 4 16\ndirect\n0.750000 0.500000 0.423605 K\n0.250000 0.500000 0.576395 K\n0.750000 0.000000 0.576395 K\n0.250000 0.000000 0.423605 K\n0.250000 0.500000 0.927753 La\n0.750000 0.500000 0.072247 La\n0.750000 0.000000 0.927753 La\n0.250000 0.000000 0.072247 La\n0.750000 0.500000 0.236855 C\n0.250000 0.500000 0.763145 C\n0.250000 0.000000 0.236855 C\n0.750000 0.000000 0.763145 C\n0.250000 0.000000 0.576908 O\n0.750000 0.000000 0.423092 O\n0.389650 0.875285 0.204540 O\n0.610350 0.375285 0.204540 O\n0.389650 0.624715 0.795460 O\n0.110350 0.124715 0.204540 O\n0.509724 0.750000 0.000000 O\n0.009724 0.750000 0.000000 O\n0.610350 0.124715 0.795460 O\n0.889650 0.875285 0.795460 O\n0.250000 0.500000 0.423092 O\n0.990276 0.250000 0.000000 O\n0.750000 0.500000 0.576908 O\n0.110350 0.375285 0.795460 O\n0.490276 0.250000 0.000000 O\n0.889650 0.624715 0.204540 O\n",
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]
}