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{
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{
"id": "mp-764786",
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"structure_string": "Li16 Mn4 O8 F8\n1.0\n-0.000001 0.000000 6.690385\n0.000001 7.108395 0.000000\n-8.272922 -0.000001 0.000001\nLi Mn O F\n16 4 8 8\ndirect\n0.500007 0.500000 0.332287 Li\n0.499993 0.999999 0.832287 Li\n0.999993 0.500000 0.332287 Li\n0.000007 0.999999 0.832287 Li\n0.999993 0.500001 0.667713 Li\n0.000007 0.999999 0.167713 Li\n0.500006 0.500000 0.667713 Li\n0.499993 0.999999 0.167713 Li\n0.250000 0.737648 0.157663 Li\n0.250000 0.237639 0.657669 Li\n0.750000 0.262360 0.157669 Li\n0.750000 0.762351 0.657663 Li\n0.750000 0.262360 0.842331 Li\n0.750000 0.762351 0.342338 Li\n0.250000 0.737648 0.842337 Li\n0.250000 0.237639 0.342331 Li\n0.750000 0.124400 0.499999 Mn\n0.250000 0.375592 0.000001 Mn\n0.750006 0.624427 0.000001 Mn\n0.250001 0.875589 0.499998 Mn\n0.250000 0.475355 0.222969 O\n0.250000 0.975354 0.722974 O\n0.750000 0.524644 0.222973 O\n0.750000 0.024643 0.722970 O\n0.750000 0.524645 0.777026 O\n0.750000 0.024644 0.277030 O\n0.249999 0.475356 0.777030 O\n0.250000 0.975355 0.277027 O\n0.028009 0.798518 0.000000 F\n0.028002 0.298522 0.500000 F\n0.528002 0.201478 0.000000 F\n0.528008 0.701481 0.500000 F\n0.471991 0.798518 0.000000 F\n0.471997 0.298522 0.500000 F\n0.971998 0.201479 0.000000 F\n0.971991 0.701481 0.500000 F\n",
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{
"id": "mp-1201219",
"created_at": "2022-09-04T14:47:04.990348Z",
"structure_string": "V2 H20 Se2 N2 O18\n1.0\n10.192343 0.000000 0.000000\n0.000000 6.453246 0.000000\n0.000000 2.242885 6.590793\nV H Se N O\n2 20 2 2 18\ndirect\n0.999654 0.615079 0.603055 V\n0.499654 0.384921 0.396945 V\n0.211292 0.769894 0.310285 H\n0.711292 0.230106 0.689715 H\n0.849314 0.122198 0.079980 H\n0.349314 0.877802 0.920020 H\n0.863095 0.972146 0.304267 H\n0.363095 0.027854 0.695733 H\n0.264733 0.680413 0.734727 H\n0.764733 0.319587 0.265273 H\n0.082633 0.796129 0.184100 H\n0.582633 0.203871 0.815900 H\n0.766584 0.534565 0.334913 H\n0.266584 0.465435 0.665087 H\n0.216321 0.188425 0.216500 H\n0.716321 0.811575 0.783500 H\n0.051144 0.233432 0.197325 H\n0.551144 0.766568 0.802675 H\n0.155435 0.394153 0.023418 H\n0.655435 0.605847 0.976582 H\n0.150635 0.409301 0.262363 H\n0.650635 0.590699 0.737637 H\n0.000043 0.067906 0.730375 Se\n0.500043 0.932094 0.269625 Se\n0.143490 0.306245 0.175716 N\n0.643490 0.693755 0.824284 N\n0.441359 0.464638 0.164240 O\n0.941359 0.535362 0.835760 O\n0.367484 0.317753 0.550601 O\n0.867484 0.682247 0.449399 O\n0.710080 0.445007 0.274747 O\n0.210080 0.554993 0.725253 O\n0.623452 0.297304 0.688073 O\n0.123452 0.702696 0.311927 O\n0.051326 0.920658 0.580793 O\n0.551326 0.079342 0.419207 O\n0.035912 0.323224 0.572216 O\n0.535912 0.676776 0.427784 O\n0.087380 0.007442 0.939629 O\n0.587380 0.992558 0.060371 O\n0.339272 0.955384 0.227687 O\n0.839272 0.044616 0.772313 O\n0.869361 0.127422 0.215712 O\n0.369361 0.872578 0.784288 O\n",
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"formula_full": "V2 H20 Se2 N2 O18",
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"spacegroup": 4
},
{
"id": "mp-1105233",
"created_at": "2022-09-04T14:41:20.012846Z",
"structure_string": "Ba2 As4 O12\n1.0\n-3.160754 0.000000 3.975487\n-4.318867 0.000000 -3.975487\n3.739811 -9.073171 0.000000\nBa As O\n2 4 12\ndirect\n0.395086 0.145086 0.290171 Ba\n0.604914 0.854914 0.709829 Ba\n0.784244 0.534244 0.068487 As\n0.215756 0.465756 0.931513 As\n0.937572 0.687572 0.375145 As\n0.062428 0.312428 0.624855 As\n0.102463 0.709173 0.061737 O\n0.459274 0.352565 0.061737 O\n0.897537 0.290827 0.938263 O\n0.540726 0.647435 0.938263 O\n0.761061 0.799708 0.231001 O\n0.969940 0.431293 0.231001 O\n0.238939 0.200292 0.768999 O\n0.030060 0.568707 0.768999 O\n0.232241 0.876306 0.464551 O\n0.732310 0.588245 0.464551 O\n0.767759 0.123694 0.535449 O\n0.267690 0.411755 0.535449 O\n",
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"volume": 269.79197409378884,
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"formula_full": "Ba2 As4 O12",
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{
"id": "mp-1220209",
"created_at": "2022-09-04T14:47:24.310110Z",
"structure_string": "P6 Pb10 O25\n1.0\n5.015158 -8.686508 0.000000\n5.015158 8.686508 0.000000\n0.000000 0.000000 7.495712\nP Pb O\n6 10 25\ndirect\n0.695352 0.737328 0.750645 P\n0.262672 0.958024 0.750645 P\n0.041976 0.304648 0.750645 P\n0.638501 0.936401 0.250907 P\n0.063599 0.702100 0.250907 P\n0.297900 0.361499 0.250907 P\n0.000000 0.000000 0.504830 Pb\n0.333333 0.666667 0.988589 Pb\n0.333333 0.666667 0.509306 Pb\n0.000000 0.000000 0.994991 Pb\n0.890785 0.560121 0.730693 Pb\n0.439879 0.330663 0.730693 Pb\n0.669337 0.109215 0.730693 Pb\n0.409517 0.069781 0.244798 Pb\n0.930219 0.339737 0.244798 Pb\n0.660263 0.590483 0.244798 Pb\n0.743022 0.679805 0.581115 O\n0.320195 0.063217 0.581115 O\n0.936783 0.256978 0.581115 O\n0.575311 0.982397 0.086506 O\n0.017603 0.592914 0.086506 O\n0.407086 0.424689 0.086506 O\n0.577468 0.981038 0.419547 O\n0.018962 0.596429 0.419547 O\n0.403571 0.422532 0.419547 O\n0.736135 0.671282 0.917241 O\n0.328718 0.064853 0.917241 O\n0.935147 0.263865 0.917241 O\n0.520689 0.684335 0.747293 O\n0.315665 0.836354 0.747293 O\n0.163646 0.479311 0.747293 O\n0.815480 0.011230 0.250545 O\n0.988770 0.804249 0.250545 O\n0.195751 0.184520 0.250545 O\n0.794488 0.917128 0.754494 O\n0.082872 0.877360 0.754494 O\n0.122640 0.205512 0.754494 O\n0.561555 0.754903 0.249999 O\n0.245097 0.806652 0.249999 O\n0.193348 0.438445 0.249999 O\n0.666667 0.333333 0.685156 O\n",
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{
"id": "mp-1179551",
"created_at": "2022-09-04T14:42:40.788216Z",
"structure_string": "Ti2 Cd2 O6\n1.0\n6.694191 6.417671 15.327575\n-0.986421 2.824875 6.142113\n-5.443724 -5.449114 -5.236194\nTi Cd O\n2 2 6\ndirect\n0.772787 0.749338 0.111360 Ti\n0.227213 0.250662 0.888640 Ti\n0.450471 0.551844 0.258059 Cd\n0.549529 0.448156 0.741941 Cd\n0.457976 0.271388 0.318633 O\n0.733287 0.018485 0.031838 O\n0.214678 0.118260 0.614525 O\n0.542024 0.728612 0.681367 O\n0.266713 0.981515 0.968162 O\n0.785322 0.881740 0.385475 O\n",
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{
"id": "mp-752499",
"created_at": "2022-09-04T14:42:39.120824Z",
"structure_string": "Li4 V2 F8\n1.0\n3.131415 0.000000 0.000000\n0.000000 5.032461 0.000000\n0.000000 0.000000 10.023024\nLi V F\n4 2 8\ndirect\n0.500000 0.976173 0.291523 Li\n0.500000 0.523827 0.791523 Li\n0.500000 0.476173 0.208477 Li\n0.500000 0.023827 0.708477 Li\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.745086 0.832800 F\n0.000000 0.245086 0.667200 F\n0.500000 0.794695 0.099944 F\n0.500000 0.294695 0.400056 F\n0.500000 0.705305 0.599944 F\n0.500000 0.205305 0.900056 F\n0.000000 0.754914 0.332800 F\n0.000000 0.254914 0.167200 F\n",
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{
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"structure_string": "Cs2 Li1 In1 Cl6\n1.0\n0.000000 5.246774 5.246774\n5.246774 0.000000 5.246774\n5.246774 5.246774 0.000000\nCs Li In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.755606 0.244394 0.244394 Cl\n0.244394 0.244394 0.755606 Cl\n0.244394 0.755606 0.755606 Cl\n0.244394 0.755606 0.244394 Cl\n0.755606 0.244394 0.755606 Cl\n0.755606 0.755606 0.244394 Cl\n",
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{
"id": "mp-1201507",
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"structure_string": "Ge6 Pb6 O20\n1.0\n5.208173 -7.942466 0.000000\n5.208173 7.942466 0.000000\n-6.904090 0.000000 6.522374\nGe Pb O\n6 6 20\ndirect\n0.845897 0.242213 0.977529 Ge\n0.977529 0.845897 0.242213 Ge\n0.242213 0.977529 0.845897 Ge\n0.154103 0.757787 0.022471 Ge\n0.022471 0.154103 0.757787 Ge\n0.757787 0.022471 0.154103 Ge\n0.489105 0.327569 0.793383 Pb\n0.793383 0.489105 0.327569 Pb\n0.327569 0.793383 0.489105 Pb\n0.510895 0.672431 0.206617 Pb\n0.206617 0.510895 0.672431 Pb\n0.672431 0.206617 0.510895 Pb\n0.720969 0.022204 0.953449 O\n0.953449 0.720969 0.022204 O\n0.022204 0.953449 0.720969 O\n0.279031 0.977796 0.046551 O\n0.046551 0.279031 0.977796 O\n0.977796 0.046551 0.279031 O\n0.962941 0.467592 0.211826 O\n0.211826 0.962941 0.467592 O\n0.467592 0.211826 0.962941 O\n0.037059 0.532408 0.788174 O\n0.788174 0.037059 0.532408 O\n0.532408 0.788174 0.037059 O\n0.651214 0.179351 0.760288 O\n0.760288 0.651214 0.179351 O\n0.179351 0.760288 0.651214 O\n0.348786 0.820649 0.239712 O\n0.239712 0.348786 0.820649 O\n0.820649 0.239712 0.348786 O\n0.583759 0.583759 0.583759 O\n0.416241 0.416241 0.416241 O\n",
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"formula_full": "Ge6 Pb6 O20",
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{
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"structure_string": "Ba3 Ti1 Mo1 O8\n1.0\n-3.024393 -5.238403 0.000000\n3.024393 -5.238403 0.000000\n3.024393 1.746134 7.205785\nBa Ti Mo O\n3 1 1 8\ndirect\n0.977618 0.011191 0.966427 Ba\n0.603350 0.198325 0.405025 Ba\n0.412078 0.793961 0.618117 Ba\n0.188323 0.405839 0.782484 Ti\n0.816853 0.591574 0.225279 Mo\n0.456969 0.271515 0.692111 O\n0.963626 0.271515 0.692111 O\n0.963626 0.764858 0.692111 O\n0.543407 0.728297 0.304480 O\n0.032777 0.728297 0.304480 O\n0.032777 0.238926 0.304480 O\n0.356559 0.321721 0.034838 O\n0.652038 0.673981 0.978056 O\n",
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{
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"formula_full": "K8 Ti8 P8 O40",
"formula_reduced": "KTiPO5",
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"updated_at": "2021-11-28T01:36:00.910000Z",
"spacegroup": 33
},
{
"id": "mp-1202797",
"created_at": "2022-09-04T14:40:21.107368Z",
"structure_string": "Ag4 H24 C6 S6 Br4 N12\n1.0\n4.397902 0.000000 -0.627841\n0.000000 8.407144 0.000000\n-1.134407 0.000000 21.983771\nAg H C S Br N\n4 24 6 6 4 12\ndirect\n0.524191 0.442795 0.178259 Ag\n0.475809 0.442795 0.321741 Ag\n0.475809 0.557205 0.821741 Ag\n0.524191 0.557205 0.678259 Ag\n0.822968 0.615081 0.021520 H\n0.177032 0.615081 0.478480 H\n0.177032 0.384919 0.978480 H\n0.822968 0.384919 0.521520 H\n0.020462 0.489448 0.079314 H\n0.979538 0.489448 0.420686 H\n0.979538 0.510552 0.920686 H\n0.020462 0.510552 0.579314 H\n0.856792 0.881677 0.030009 H\n0.143208 0.881677 0.469991 H\n0.143208 0.118323 0.969991 H\n0.856792 0.118323 0.530009 H\n0.099558 0.974025 0.091979 H\n0.900442 0.974025 0.408021 H\n0.900442 0.025975 0.908021 H\n0.099558 0.025975 0.591979 H\n0.185289 0.932612 0.295412 H\n0.814711 0.932612 0.204588 H\n0.814711 0.067388 0.704588 H\n0.185289 0.067388 0.795412 H\n0.305544 0.111112 0.333013 H\n0.694456 0.111112 0.166987 H\n0.694456 0.888888 0.666987 H\n0.305544 0.888888 0.833013 H\n0.085890 0.729163 0.095722 C\n0.914110 0.729163 0.404278 C\n0.914110 0.270837 0.904278 C\n0.085890 0.270837 0.595722 C\n0.000000 0.133245 0.250000 C\n0.000000 0.866755 0.750000 C\n0.327015 0.716726 0.166587 S\n0.672985 0.716726 0.333413 S\n0.672985 0.283274 0.833413 S\n0.327015 0.283274 0.666587 S\n0.000000 0.339896 0.250000 S\n0.000000 0.660103 0.750000 S\n0.432743 0.243573 0.078212 Br\n0.567257 0.243573 0.421788 Br\n0.567257 0.756427 0.921788 Br\n0.432743 0.756427 0.578212 Br\n0.969739 0.601351 0.063129 N\n0.030261 0.601351 0.436871 N\n0.030261 0.398649 0.936871 N\n0.969739 0.398649 0.563129 N\n0.001318 0.872802 0.071866 N\n0.998682 0.872802 0.428134 N\n0.998682 0.127198 0.928134 N\n0.001318 0.127198 0.571866 N\n0.178526 0.053662 0.295444 N\n0.821474 0.053662 0.204556 N\n0.821474 0.946338 0.704556 N\n0.178526 0.946338 0.795444 N\n",
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"formula_full": "Ag4 H24 C6 S6 Br4 N12",
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"updated_at": "2021-11-28T01:34:49.911000Z",
"spacegroup": 13
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{
"id": "mp-23737",
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"structure_string": "K1 Mg1 H3\n1.0\n4.023566 0.000000 0.000000\n0.000000 4.023566 0.000000\n0.000000 0.000000 4.023566\nK Mg H\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n",
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"updated_at": "2021-11-28T01:36:16.727000Z",
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]
}