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{
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{
"id": "mp-1214186",
"created_at": "2022-09-04T14:39:09.430591Z",
"structure_string": "C12 I4 F8\n1.0\n6.125917 0.000000 0.000000\n0.000000 8.095776 0.000000\n0.000000 1.707800 9.161721\nC I F\n12 4 8\ndirect\n0.193389 0.969382 0.932192 C\n0.806611 0.030618 0.067808 C\n0.693389 0.030618 0.567808 C\n0.306611 0.969382 0.432192 C\n0.428827 0.836320 0.508052 C\n0.571173 0.163680 0.491948 C\n0.928827 0.163680 0.991948 C\n0.071173 0.836320 0.008052 C\n0.875798 0.864559 0.077148 C\n0.124202 0.135441 0.922852 C\n0.375798 0.135441 0.422852 C\n0.624202 0.864559 0.577148 C\n0.306264 0.334779 0.809458 I\n0.693736 0.665221 0.190542 I\n0.806264 0.665221 0.690542 I\n0.193736 0.334779 0.309458 I\n0.354623 0.677719 0.513400 F\n0.645377 0.322281 0.486600 F\n0.854623 0.322281 0.986600 F\n0.145377 0.677719 0.013400 F\n0.380848 0.934518 0.866447 F\n0.619152 0.065482 0.133553 F\n0.880848 0.065482 0.633553 F\n0.119152 0.934518 0.366447 F\n",
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{
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"created_at": "2022-09-04T14:39:06.060699Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.811030 0.148390 0.676560\n-1.588264 11.428565 2.624156\n-2.973433 -0.237420 12.501390\nLi Mn Co O\n14 4 6 24\ndirect\n0.000010 0.833342 0.666646 Li\n0.499969 0.833325 0.166676 Li\n0.998690 0.254827 0.999722 Li\n0.502192 0.251794 0.501396 Li\n0.497851 0.414853 0.831934 Li\n0.001353 0.411839 0.333610 Li\n0.479119 0.593578 0.166020 Li\n0.981262 0.590412 0.667906 Li\n0.520812 0.073088 0.167344 Li\n0.018752 0.076239 0.665404 Li\n0.994474 0.749570 0.008316 Li\n0.495427 0.750204 0.508204 Li\n0.504558 0.916458 0.825144 Li\n0.005537 0.917094 0.325013 Li\n0.515553 0.994201 0.507140 Mn\n0.014300 0.995342 0.007295 Mn\n0.484398 0.672471 0.826137 Mn\n0.985764 0.671336 0.326112 Mn\n0.000013 0.333320 0.666673 Co\n0.484684 0.501876 0.500345 Co\n0.515268 0.164774 0.833005 Co\n0.500031 0.333339 0.166661 Co\n0.981502 0.500634 0.999471 Co\n0.018549 0.166050 0.333847 Co\n0.526478 0.111710 0.998398 O\n0.026983 0.109858 0.498190 O\n0.973039 0.556814 0.835115 O\n0.473442 0.554987 0.334956 O\n0.008341 0.443494 0.163743 O\n0.478835 0.450885 0.664425 O\n0.991703 0.223170 0.169585 O\n0.521188 0.215763 0.668912 O\n0.491331 0.281917 0.337036 O\n0.993456 0.282806 0.832711 O\n0.508709 0.384753 0.996283 O\n0.006544 0.383851 0.500622 O\n0.465157 0.619908 0.993432 O\n0.967177 0.620722 0.491292 O\n0.534865 0.046768 0.339881 O\n0.032781 0.045927 0.842067 O\n0.995553 0.778223 0.835377 O\n0.496303 0.777202 0.334423 O\n0.503639 0.889477 0.998948 O\n0.004463 0.888457 0.497920 O\n0.508949 0.962908 0.652898 O\n0.009015 0.963833 0.153538 O\n0.491066 0.703755 0.680401 O\n0.990916 0.702846 0.179822 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.087376223837956,
"density_atomic": 0.11204324037049754,
"volume": 428.40603182554,
"volume_molar": 5.374836304346753,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -314.44435319,
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"spacegroup": 2
},
{
"id": "mp-972112",
"created_at": "2022-09-04T14:39:09.636608Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
"nsites": 20,
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"elements": [
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"U",
"O"
],
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"density": 6.239133278427522,
"density_atomic": 0.07041797141238089,
"volume": 284.0184060809738,
"volume_molar": 8.551994099252322,
"formula_full": "Sr4 Mg2 U2 O12",
"formula_reduced": "Sr2MgUO6",
"formula_anonymous": "ABC2D6",
"energy": -161.56712993,
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"updated_at": "2021-11-28T01:34:43.105000Z",
"spacegroup": 14
},
{
"id": "mp-1030613",
"created_at": "2022-09-04T14:39:06.110351Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n1.718936 -2.977284 0.000000\n1.718936 2.977284 0.000000\n0.000000 0.000000 39.098958\nTe Mo W Se\n4 2 2 4\ndirect\n0.000000 0.000000 0.329225 Te\n0.000000 0.000000 0.705246 Te\n0.000000 0.000000 0.234373 Te\n0.000000 0.000000 0.609832 Te\n0.000000 0.000000 0.093909 Mo\n0.333333 0.666667 0.281782 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.657550 W\n0.333333 0.666667 0.052114 Se\n0.333333 0.666667 0.427692 Se\n0.333333 0.666667 0.135757 Se\n0.333333 0.666667 0.511612 Se\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.7500881773712385,
"density_atomic": 0.02998514105802403,
"volume": 400.19821740304263,
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"formula_full": "Te4 Mo2 W2 Se4",
"formula_reduced": "Te2MoWSe2",
"formula_anonymous": "ABC2D2",
"energy": -82.14775143,
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},
{
"id": "mp-753626",
"created_at": "2022-09-04T14:39:09.714300Z",
"structure_string": "Li4 Nd2 P2 C2 O14\n1.0\n6.918648 0.000000 0.000000\n0.000000 4.993015 0.000000\n0.000000 0.510368 9.270096\nLi Nd P C O\n4 2 2 2 14\ndirect\n0.526458 0.792023 0.803469 Li\n0.973542 0.792023 0.803469 Li\n0.473542 0.207977 0.196531 Li\n0.026458 0.207977 0.196531 Li\n0.250000 0.256674 0.624537 Nd\n0.750000 0.743326 0.375463 Nd\n0.750000 0.259343 0.602596 P\n0.250000 0.740657 0.397404 P\n0.250000 0.259325 0.931507 C\n0.750000 0.740675 0.068493 C\n0.750000 0.722748 0.932150 O\n0.250000 0.029876 0.869916 O\n0.250000 0.477066 0.843058 O\n0.931775 0.115835 0.665028 O\n0.568225 0.115835 0.665028 O\n0.250000 0.757047 0.566540 O\n0.750000 0.563541 0.628243 O\n0.250000 0.436459 0.371757 O\n0.750000 0.242953 0.433460 O\n0.431775 0.884165 0.334972 O\n0.068225 0.884165 0.334972 O\n0.750000 0.522934 0.156942 O\n0.750000 0.970124 0.130084 O\n0.250000 0.277252 0.067850 O\n",
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"elements": [
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"Nd",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Nd-O-P",
"density": 3.247130436108286,
"density_atomic": 0.07494504137697863,
"volume": 320.2346620809558,
"volume_molar": 8.035409213677292,
"formula_full": "Li4 Nd2 P2 C2 O14",
"formula_reduced": "Li2NdPCO7",
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"energy": -181.61552787,
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{
"id": "mp-1203944",
"created_at": "2022-09-04T14:39:09.786267Z",
"structure_string": "Hg16 Cl8 O48\n1.0\n14.652319 0.000000 0.000000\n0.000000 7.388188 0.000000\n0.000000 2.175532 11.095634\nHg Cl O\n16 8 48\ndirect\n0.748545 0.525757 0.320522 Hg\n0.248545 0.974243 0.679478 Hg\n0.251455 0.474243 0.679478 Hg\n0.751455 0.025757 0.320522 Hg\n0.548821 0.300715 0.267190 Hg\n0.048821 0.199285 0.732810 Hg\n0.451179 0.699285 0.732810 Hg\n0.951179 0.800715 0.267190 Hg\n0.683352 0.592501 0.672972 Hg\n0.183352 0.907499 0.327028 Hg\n0.316648 0.407499 0.327028 Hg\n0.816648 0.092501 0.672972 Hg\n0.610533 0.663789 0.966614 Hg\n0.110533 0.836211 0.033386 Hg\n0.389467 0.336211 0.033386 Hg\n0.889467 0.163789 0.966614 Hg\n0.640923 0.149798 0.960117 Cl\n0.140923 0.350202 0.039883 Cl\n0.359077 0.850202 0.039883 Cl\n0.859077 0.649798 0.960117 Cl\n0.977289 0.258656 0.403372 Cl\n0.477289 0.241344 0.596628 Cl\n0.022711 0.741344 0.596628 Cl\n0.522711 0.758656 0.403372 Cl\n0.590298 0.282839 0.018324 O\n0.090298 0.217161 0.981676 O\n0.409702 0.717161 0.981676 O\n0.909702 0.782839 0.018324 O\n0.708413 0.254435 0.876711 O\n0.208413 0.245565 0.123289 O\n0.291587 0.745565 0.123289 O\n0.791587 0.754435 0.876711 O\n0.577844 0.055693 0.894352 O\n0.077844 0.444307 0.105648 O\n0.422156 0.944307 0.105648 O\n0.922156 0.555693 0.894352 O\n0.688650 0.018279 0.052342 O\n0.188650 0.481721 0.947658 O\n0.311350 0.981721 0.947658 O\n0.811350 0.518279 0.052342 O\n0.934628 0.397433 0.308695 O\n0.434628 0.102567 0.691305 O\n0.065372 0.602567 0.691305 O\n0.565372 0.897433 0.308695 O\n0.954400 0.303571 0.521173 O\n0.454400 0.196429 0.478827 O\n0.045600 0.696429 0.478827 O\n0.545600 0.803571 0.521173 O\n0.575149 0.244558 0.612988 O\n0.075149 0.255442 0.387012 O\n0.424851 0.755442 0.387012 O\n0.924851 0.744558 0.612988 O\n0.938120 0.077014 0.398434 O\n0.438120 0.422986 0.601566 O\n0.061880 0.922986 0.601566 O\n0.561880 0.577014 0.398434 O\n0.910300 0.194548 0.782057 O\n0.410300 0.305452 0.217943 O\n0.089700 0.805452 0.217943 O\n0.589700 0.694548 0.782057 O\n0.682871 0.270052 0.332501 O\n0.182871 0.229948 0.667499 O\n0.317129 0.729948 0.667499 O\n0.817129 0.770052 0.332501 O\n0.767167 0.462993 0.574687 O\n0.267167 0.037007 0.425313 O\n0.232833 0.537007 0.425313 O\n0.732833 0.962993 0.574687 O\n0.881781 0.111955 0.148292 O\n0.381781 0.388045 0.851708 O\n0.118219 0.888045 0.851708 O\n0.618219 0.611955 0.148292 O\n",
"nsites": 72,
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"volume": 1201.1477328828662,
"volume_molar": 10.046501001354862,
"formula_full": "Hg16 Cl8 O48",
"formula_reduced": "Hg2ClO6",
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"energy": -287.01859273,
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"updated_at": "2021-11-28T01:34:27.189000Z",
"spacegroup": 14
},
{
"id": "mp-697840",
"created_at": "2022-09-04T14:39:09.904483Z",
"structure_string": "Ba3 La7 Ti3 Cr7 O30\n1.0\n5.608671 0.000000 0.000000\n-0.064272 7.952566 0.000000\n-2.778209 -3.967917 14.008729\nBa La Ti Cr O\n3 7 3 7 30\ndirect\n0.502521 0.751886 0.001435 Ba\n0.501866 0.248552 0.001729 Ba\n0.899778 0.649179 0.796539 Ba\n0.898522 0.144854 0.799755 La\n0.303595 0.549499 0.596710 La\n0.698974 0.950165 0.396770 La\n0.100792 0.350524 0.205480 La\n0.296100 0.045929 0.599134 La\n0.704196 0.451784 0.404233 La\n0.109634 0.852973 0.201684 La\n0.998494 0.001271 0.000346 Ti\n0.006019 0.498900 0.003899 Ti\n0.402933 0.392888 0.797325 Ti\n0.394897 0.900449 0.797174 Cr\n0.797546 0.296846 0.596813 Cr\n0.800832 0.798789 0.596523 Cr\n0.200489 0.700322 0.400466 Cr\n0.201365 0.199956 0.401151 Cr\n0.606565 0.101048 0.203323 Cr\n0.599477 0.602592 0.203763 Cr\n0.182916 0.445411 0.891675 O\n0.994407 0.247108 0.990691 O\n0.716051 0.946879 0.893322 O\n0.558332 0.868384 0.683807 O\n0.695749 0.457571 0.902958 O\n0.389529 0.633027 0.777957 O\n0.403890 0.154451 0.805508 O\n0.122095 0.317422 0.687668 O\n0.206034 0.948637 0.905686 O\n0.956963 0.269648 0.484398 O\n0.075714 0.895906 0.707650 O\n0.788469 0.035711 0.571230 O\n0.803070 0.553737 0.607831 O\n0.530357 0.712512 0.482548 O\n0.624041 0.316556 0.706472 O\n0.347845 0.664337 0.285047 O\n0.467899 0.288872 0.514124 O\n0.182490 0.437903 0.376593 O\n0.217849 0.961622 0.423762 O\n0.934977 0.111719 0.287567 O\n0.053269 0.728910 0.515627 O\n0.798073 0.061145 0.097596 O\n0.868757 0.686375 0.317378 O\n0.581373 0.847385 0.194899 O\n0.624977 0.362861 0.225545 O\n0.303242 0.531892 0.096100 O\n0.446097 0.137698 0.316680 O\n0.277053 0.075146 0.114364 O\n0.010111 0.756377 0.014212 O\n0.838138 0.543526 0.113468 O\n",
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"formula_full": "Ba3 La7 Ti3 Cr7 O30",
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{
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"structure_string": "K2 Re1 Cl6\n1.0\n0.000000 5.051585 5.051585\n5.051585 0.000000 5.051585\n5.051585 5.051585 0.000000\nK Re Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Re\n0.764585 0.764585 0.235415 Cl\n0.235415 0.764585 0.235415 Cl\n0.235415 0.764585 0.764585 Cl\n0.235415 0.235415 0.764585 Cl\n0.764585 0.235415 0.235415 Cl\n0.764585 0.235415 0.764585 Cl\n",
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"formula_full": "K2 Re1 Cl6",
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