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{
"id": "mp-1308866",
"created_at": "2022-09-04T14:46:41.391049Z",
"structure_string": "Mg2 Mn2 Si2 O10\n1.0\n3.180880 0.010786 4.153510\n2.884667 -6.302880 -0.030260\n3.198530 -0.019363 -4.168329\nMg Mn Si O\n2 2 2 10\ndirect\n0.332510 0.236382 0.172360 Mg\n0.668501 0.746114 0.831141 Mg\n0.999641 0.993802 0.500499 Mn\n0.999235 0.493907 0.500491 Mn\n0.680326 0.243437 0.820080 Si\n0.317992 0.744259 0.180461 Si\n0.910782 0.742636 0.589206 O\n0.087690 0.244923 0.411050 O\n0.674892 0.116495 0.594503 O\n0.916944 0.362159 0.830471 O\n0.324702 0.871462 0.405853 O\n0.081042 0.626100 0.170559 O\n0.624742 0.573018 0.238430 O\n0.270338 0.909758 0.871054 O\n0.373789 0.415020 0.762001 O\n0.729289 0.077229 0.129682 O\n",
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{
"id": "mp-554168",
"created_at": "2022-09-04T14:46:54.634223Z",
"structure_string": "K1 Rb2 Mo1 F6\n1.0\n0.000000 4.637925 4.637925\n4.637925 0.000000 4.637925\n4.637925 4.637925 0.000000\nK Rb Mo F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mo\n0.773667 0.226333 0.773667 F\n0.226333 0.226333 0.773667 F\n0.773667 0.773667 0.226333 F\n0.773667 0.226333 0.226333 F\n0.226333 0.773667 0.226333 F\n0.226333 0.773667 0.773667 F\n",
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"Rb",
"Mo",
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"formula_full": "K1 Rb2 Mo1 F6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:48.139000Z",
"spacegroup": 225
},
{
"id": "mp-1246517",
"created_at": "2022-09-04T14:47:08.937535Z",
"structure_string": "Cr2 Ni4 N6\n1.0\n5.033852 -0.032984 0.000000\n-2.545921 4.409164 0.000000\n0.000000 0.000000 5.312275\nCr Ni N\n2 4 6\ndirect\n0.000000 0.664990 0.454816 Cr\n0.000000 0.335010 0.954816 Cr\n0.295185 0.331791 0.524806 Ni\n0.704815 0.036607 0.524806 Ni\n0.704815 0.668209 0.024806 Ni\n0.295185 0.963393 0.024806 Ni\n0.342511 0.329345 0.881671 N\n0.657489 0.986834 0.881671 N\n0.657489 0.670655 0.381671 N\n0.342511 0.013166 0.381671 N\n0.000000 0.660944 0.804232 N\n0.000000 0.339056 0.304232 N\n",
"nsites": 12,
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"elements": [
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"Ni",
"N"
],
"chemical_system": "Cr-N-Ni",
"density": 5.977220203835576,
"density_atomic": 0.1021622061185122,
"volume": 117.46026692179615,
"volume_molar": 5.894685509251903,
"formula_full": "Cr2 Ni4 N6",
"formula_reduced": "CrNi2N3",
"formula_anonymous": "AB2C3",
"energy": -94.3669665,
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"updated_at": "2021-11-28T01:37:48.139000Z",
"spacegroup": 36
},
{
"id": "mp-765195",
"created_at": "2022-09-04T14:46:57.345336Z",
"structure_string": "W2 O4 F2\n1.0\n2.752379 4.978989 0.000000\n-2.752379 4.978989 0.000000\n0.000000 3.034870 4.594890\nW O F\n2 4 2\ndirect\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.256828 0.229089 0.262472 O\n0.770911 0.743172 0.237528 O\n0.229089 0.256828 0.762472 O\n0.743172 0.770911 0.737528 O\n0.268853 0.731147 0.750000 F\n0.731147 0.268853 0.250000 F\n",
"nsites": 8,
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"elements": [
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"O",
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],
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"density": 6.192863042726371,
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"volume": 125.93734029454865,
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"formula_full": "W2 O4 F2",
"formula_reduced": "WO2F",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:48.145000Z",
"spacegroup": 15
},
{
"id": "mp-1223461",
"created_at": "2022-09-04T14:46:38.093158Z",
"structure_string": "K2 C2 N2 O2\n1.0\n0.000000 4.297554 4.389186\n3.573556 0.000000 4.389186\n3.573556 4.297554 0.000000\nK C N O\n2 2 2 2\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.357716 0.357716 0.642284 N\n0.642284 0.642284 0.357716 N\n0.863193 0.136807 0.863193 O\n0.136807 0.863193 0.136807 O\n",
"nsites": 8,
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"elements": [
"K",
"C",
"N",
"O"
],
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"density": 1.9982272882873897,
"density_atomic": 0.05934089216285656,
"volume": 134.81428587296276,
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"formula_full": "K2 C2 N2 O2",
"formula_reduced": "KCNO",
"formula_anonymous": "ABCD",
"energy": -55.28423728999999,
"energy_per_atom": -6.910529661249999,
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"updated_at": "2021-11-28T01:37:48.145000Z",
"spacegroup": 69
},
{
"id": "mp-1101267",
"created_at": "2022-09-04T14:46:54.110244Z",
"structure_string": "V12 Pb8 O36\n1.0\n-7.484061 0.000000 0.000000\n1.912324 8.929193 0.000000\n-0.733158 -4.278687 -11.901497\nV Pb O\n12 8 36\ndirect\n0.693684 0.364166 0.045266 V\n0.806358 0.132461 0.453222 V\n0.086091 0.011327 0.171937 V\n0.725368 0.754113 0.247367 V\n0.413339 0.486882 0.328093 V\n0.778978 0.255701 0.747322 V\n0.221022 0.744299 0.252678 V\n0.586661 0.513118 0.671907 V\n0.274632 0.245887 0.752633 V\n0.913909 0.988673 0.828063 V\n0.193642 0.867539 0.546778 V\n0.306316 0.635834 0.954734 V\n0.594171 0.057614 0.158552 Pb\n0.900607 0.437583 0.342017 Pb\n0.172082 0.292656 0.053067 Pb\n0.327048 0.207381 0.448224 Pb\n0.672952 0.792619 0.551776 Pb\n0.827918 0.707344 0.946933 Pb\n0.099393 0.562417 0.657983 Pb\n0.405829 0.942386 0.841448 Pb\n0.810368 0.316769 0.141141 O\n0.480926 0.239446 0.025272 O\n0.690585 0.568613 0.102366 O\n0.688898 0.181530 0.358234 O\n0.989026 0.698528 0.268655 O\n0.862423 0.883966 0.156477 O\n0.440979 0.295596 0.270107 O\n0.699438 0.164296 0.583501 O\n0.637937 0.612592 0.341080 O\n0.198134 0.668067 0.084343 O\n0.056429 0.201886 0.229621 O\n0.761108 0.029979 0.742408 O\n0.981413 0.742719 0.527004 O\n0.518941 0.801285 0.235870 O\n0.262459 0.528161 0.242148 O\n0.679522 0.495950 0.542941 O\n0.811705 0.928694 0.394613 O\n0.179259 0.995702 0.043534 O\n0.820741 0.004298 0.956466 O\n0.188295 0.071306 0.605387 O\n0.320478 0.504050 0.457059 O\n0.737541 0.471839 0.757852 O\n0.481059 0.198715 0.764130 O\n0.018587 0.257281 0.472996 O\n0.238892 0.970021 0.257592 O\n0.943571 0.798114 0.770379 O\n0.801866 0.331933 0.915657 O\n0.362063 0.387408 0.658920 O\n0.300562 0.835704 0.416499 O\n0.559021 0.704404 0.729893 O\n0.137577 0.116034 0.843523 O\n0.010974 0.301472 0.731345 O\n0.311102 0.818470 0.641766 O\n0.309415 0.431387 0.897634 O\n0.519074 0.760554 0.974728 O\n0.189632 0.683231 0.858859 O\n",
"nsites": 56,
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"elements": [
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"O"
],
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"density": 5.939657184463561,
"density_atomic": 0.07041041544115507,
"volume": 795.3368780617626,
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"formula_full": "V12 Pb8 O36",
"formula_reduced": "V3Pb2O9",
"formula_anonymous": "A2B3C9",
"energy": -440.06494789,
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"updated_at": "2021-11-28T01:37:48.146000Z",
"spacegroup": 2
},
{
"id": "mp-767727",
"created_at": "2022-09-04T14:46:57.701277Z",
"structure_string": "Li4 Mn8 O4 F20\n1.0\n4.674353 0.000000 0.000000\n0.000000 17.461897 0.000000\n0.000000 0.000000 5.023232\nLi Mn O F\n4 8 4 20\ndirect\n0.003995 0.384449 0.245565 Li\n0.003995 0.615551 0.745565 Li\n0.496005 0.884449 0.245565 Li\n0.496005 0.115551 0.745565 Li\n0.027561 0.278234 0.755545 Mn\n0.994178 0.055520 0.251743 Mn\n0.027561 0.721766 0.255545 Mn\n0.994178 0.944480 0.751743 Mn\n0.505822 0.555520 0.251743 Mn\n0.472439 0.778234 0.755545 Mn\n0.505822 0.444480 0.751743 Mn\n0.472439 0.221766 0.255545 Mn\n0.245010 0.289634 0.065890 O\n0.245010 0.710366 0.565890 O\n0.254990 0.210366 0.565890 O\n0.254990 0.789634 0.065890 O\n0.233243 0.628954 0.082966 F\n0.233243 0.371046 0.582966 F\n0.223623 0.040153 0.572628 F\n0.223623 0.959847 0.072628 F\n0.276377 0.459847 0.072628 F\n0.276377 0.540153 0.572628 F\n0.266757 0.871046 0.582966 F\n0.266757 0.128954 0.082966 F\n0.735734 0.791359 0.440169 F\n0.735734 0.208641 0.940169 F\n0.712341 0.866068 0.912422 F\n0.712341 0.133932 0.412422 F\n0.726594 0.462513 0.423070 F\n0.726594 0.537487 0.923070 F\n0.773406 0.037487 0.923070 F\n0.773406 0.962513 0.423070 F\n0.787659 0.366068 0.912422 F\n0.787659 0.633932 0.412422 F\n0.764266 0.291359 0.440169 F\n0.764266 0.708641 0.940169 F\n",
"nsites": 36,
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"elements": [
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"formula_full": "Li4 Mn8 O4 F20",
"formula_reduced": "LiMn2OF5",
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"energy": -234.73183514,
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"spacegroup": 29
},
{
"id": "mp-772705",
"created_at": "2022-09-04T14:46:56.253195Z",
"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n5.209636 0.000000 0.000000\n2.590008 4.637996 0.000000\n2.171447 0.002160 10.019033\nLi Nb Fe O\n5 2 5 12\ndirect\n0.679334 0.152617 0.503273 Li\n0.826639 0.853519 0.993722 Li\n0.165028 0.152983 0.997923 Li\n0.327664 0.851385 0.507472 Li\n0.919499 0.161361 0.749443 Li\n0.239793 0.505396 0.749502 Nb\n0.734960 0.519710 0.248987 Nb\n0.079930 0.823555 0.249838 Fe\n0.504327 0.489026 0.994040 Fe\n0.001838 0.498193 0.502340 Fe\n0.430329 0.154689 0.251281 Fe\n0.584247 0.837768 0.751712 Fe\n0.204146 0.809343 0.867535 O\n0.985032 0.815080 0.630705 O\n0.373621 0.502433 0.376895 O\n0.128066 0.504427 0.126170 O\n0.519917 0.179379 0.862794 O\n0.293286 0.191420 0.633661 O\n0.701260 0.819105 0.380747 O\n0.488704 0.808994 0.123516 O\n0.885788 0.496292 0.871227 O\n0.613457 0.510590 0.635656 O\n0.023792 0.185505 0.361708 O\n0.789345 0.177224 0.129853 O\n",
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"formula_full": "Li5 Nb2 Fe5 O12",
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{
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"created_at": "2022-09-04T14:46:58.885059Z",
"structure_string": "Nb1 Co1 Pb2 O6\n1.0\n0.000000 4.022240 4.022240\n4.022240 0.000000 4.022240\n4.022240 4.022240 0.000000\nNb Co Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.749428 0.250572 0.250572 O\n0.250572 0.749428 0.749428 O\n0.250572 0.749428 0.250572 O\n0.749428 0.250572 0.749428 O\n0.250572 0.250572 0.749428 O\n0.749428 0.749428 0.250572 O\n",
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{
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"structure_string": "La2 P4 H88 C28 N14 Cl8 O4\n1.0\n5.547991 9.012153 0.000000\n-5.547991 9.012153 0.000000\n0.000000 2.645126 16.130042\nLa P H C N Cl O\n2 4 88 28 14 8 4\ndirect\n0.256109 0.749017 0.751783 La\n0.749017 0.256109 0.251783 La\n0.870436 0.850301 0.854127 P\n0.147930 0.130099 0.645730 P\n0.130099 0.147930 0.145730 P\n0.850301 0.870436 0.354127 P\n0.558828 0.185970 0.846021 H\n0.812483 0.442224 0.653376 H\n0.442224 0.812483 0.153376 H\n0.185970 0.558828 0.346021 H\n0.820602 0.138195 0.929988 H\n0.861274 0.180051 0.569458 H\n0.180051 0.861274 0.069458 H\n0.138195 0.820602 0.429988 H\n0.776340 0.221129 0.828129 H\n0.776945 0.225332 0.670812 H\n0.225332 0.776945 0.170812 H\n0.221129 0.776340 0.328129 H\n0.916962 0.593353 0.753227 H\n0.405836 0.081611 0.747181 H\n0.081611 0.405836 0.247181 H\n0.593353 0.916962 0.253227 H\n0.696478 0.981997 0.722787 H\n0.017491 0.303488 0.777270 H\n0.303488 0.017491 0.277270 H\n0.981997 0.696478 0.222787 H\n0.572653 0.010810 0.868678 H\n0.987923 0.428122 0.631043 H\n0.428122 0.987923 0.131043 H\n0.010810 0.572653 0.368678 H\n0.336660 0.470807 0.085932 H\n0.586718 0.569812 0.448076 H\n0.569812 0.586718 0.948076 H\n0.470807 0.336660 0.585933 H\n0.740801 0.622001 0.792887 H\n0.377667 0.257637 0.707886 H\n0.257637 0.377667 0.207886 H\n0.622001 0.740801 0.292887 H\n0.872419 0.586106 0.862626 H\n0.413635 0.126195 0.637869 H\n0.126195 0.413635 0.137869 H\n0.586106 0.872419 0.362626 H\n0.441942 0.563462 0.088540 H\n0.441895 0.633661 0.385356 H\n0.633661 0.441895 0.885356 H\n0.563462 0.441942 0.588540 H\n0.768368 0.676911 0.038301 H\n0.322465 0.231271 0.461702 H\n0.231271 0.322465 0.961702 H\n0.676911 0.768368 0.538301 H\n0.093020 0.707795 0.956630 H\n0.291814 0.907577 0.543804 H\n0.907577 0.291814 0.043804 H\n0.707795 0.093020 0.456630 H\n0.943793 0.072094 0.841773 H\n0.926129 0.057340 0.658218 H\n0.057340 0.926129 0.158218 H\n0.072094 0.943793 0.341773 H\n0.649792 0.844072 0.708097 H\n0.155497 0.349983 0.791795 H\n0.349983 0.155497 0.291795 H\n0.844072 0.649792 0.208097 H\n0.320762 0.615421 0.008883 H\n0.419240 0.710341 0.481227 H\n0.710341 0.419240 0.981227 H\n0.615421 0.320762 0.508883 H\n0.596799 0.097595 0.947288 H\n0.900417 0.403940 0.552463 H\n0.403940 0.900417 0.052463 H\n0.097595 0.596799 0.447288 H\n0.972732 0.824702 0.031102 H\n0.175045 0.027316 0.468971 H\n0.027316 0.175045 0.968971 H\n0.824702 0.972732 0.531102 H\n0.701773 0.865051 0.034515 H\n0.134256 0.298498 0.465458 H\n0.298498 0.134256 0.965458 H\n0.865051 0.701773 0.534515 H\n0.008220 0.641775 0.041851 H\n0.357964 0.992082 0.458332 H\n0.992082 0.357964 0.958332 H\n0.641775 0.008220 0.541851 H\n0.666989 0.786338 0.955608 H\n0.212708 0.333146 0.544538 H\n0.333146 0.212708 0.044538 H\n0.786338 0.666989 0.455608 H\n0.822209 0.830757 0.671001 H\n0.168865 0.177513 0.829079 H\n0.177513 0.168865 0.329079 H\n0.830757 0.822209 0.171001 H\n0.454635 0.410209 0.947076 H\n0.410209 0.454635 0.447076 H\n0.558603 0.327711 0.029408 H\n0.327711 0.558603 0.529408 H\n0.746768 0.773742 0.996343 C\n0.225507 0.253391 0.503669 C\n0.253391 0.225507 0.003669 C\n0.773742 0.746768 0.496343 C\n0.994275 0.733366 0.996620 C\n0.266257 0.005998 0.503493 C\n0.005998 0.266257 0.003493 C\n0.733367 0.994275 0.496620 C\n0.616378 0.082233 0.880400 C\n0.916355 0.384637 0.619199 C\n0.384637 0.916355 0.119199 C\n0.082233 0.616378 0.380400 C\n0.736075 0.867205 0.721203 C\n0.132275 0.263624 0.778909 C\n0.263624 0.132275 0.278909 C\n0.867205 0.736075 0.221203 C\n0.832170 0.639570 0.802889 C\n0.359839 0.166503 0.697560 C\n0.166503 0.359839 0.197560 C\n0.639570 0.832170 0.302889 C\n0.831170 0.118463 0.864175 C\n0.880068 0.169751 0.635367 C\n0.169751 0.880068 0.135367 C\n0.118463 0.831170 0.364175 C\n0.392831 0.526858 0.048186 C\n0.471243 0.613070 0.449181 C\n0.613070 0.471243 0.949181 C\n0.526858 0.392831 0.548186 C\n0.878192 0.760971 0.946968 N\n0.238288 0.122206 0.553098 N\n0.122206 0.238288 0.053098 N\n0.760971 0.878192 0.446968 N\n0.768142 0.024791 0.852843 N\n0.973835 0.232729 0.646992 N\n0.232729 0.973835 0.146992 N\n0.024791 0.768142 0.352843 N\n0.786814 0.792955 0.801459 N\n0.206426 0.212456 0.698710 N\n0.212456 0.206426 0.198710 N\n0.792955 0.786814 0.301459 N\n0.505931 0.423964 0.993188 N\n0.423964 0.505931 0.493188 N\n0.337357 0.475310 0.839430 Cl\n0.519459 0.667720 0.664539 Cl\n0.667720 0.519459 0.164539 Cl\n0.475310 0.337357 0.339430 Cl\n0.165764 0.663222 0.617792 Cl\n0.329663 0.845570 0.878292 Cl\n0.845570 0.329663 0.378292 Cl\n0.663222 0.165764 0.117792 Cl\n0.019832 0.826528 0.820776 O\n0.170931 0.980576 0.678220 O\n0.980576 0.170931 0.178220 O\n0.826528 0.019832 0.320776 O\n",
"nsites": 148,
"nelements": 7,
"elements": [
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"H",
"C",
"N",
"Cl",
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],
"chemical_system": "C-Cl-H-La-N-O-P",
"density": 1.4108241823424266,
"density_atomic": 0.09175546013520161,
"volume": 1612.9830288238115,
"volume_molar": 6.563250569640629,
"formula_full": "La2 P4 H88 C28 N14 Cl8 O4",
"formula_reduced": "LaP2H44C14N7(Cl2O)2",
"formula_anonymous": "AB2C2D4E7F14G44",
"energy": -809.4292381500001,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -796.71523815,
"band_gap": 3.7069,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0561759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.162000Z",
"spacegroup": 9
},
{
"id": "mp-997029",
"created_at": "2022-09-04T14:46:38.285283Z",
"structure_string": "Tl2 Cu2 O4\n1.0\n1.768513 -3.063155 0.000000\n1.768513 3.063155 0.000000\n0.000000 0.000000 11.771670\nTl Cu O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.904332 O\n0.333333 0.666667 0.404332 O\n0.666667 0.333333 0.595668 O\n0.333333 0.666667 0.095668 O\n",
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-O-Tl",
"density": 7.8099984034065,
"density_atomic": 0.06272557954648834,
"volume": 127.53967452896775,
"volume_molar": 9.60077340622538,
"formula_full": "Tl2 Cu2 O4",
"formula_reduced": "TlCuO2",
"formula_anonymous": "ABC2",
"energy": -40.15302573,
"energy_per_atom": -5.01912821625,
"energy_above_hull": null,
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"energy_uncorrected": -37.40502573,
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"updated_at": "2021-11-28T01:37:48.166000Z",
"spacegroup": 194
},
{
"id": "mp-3412",
"created_at": "2022-09-04T14:47:02.999862Z",
"structure_string": "Eu1 Cu2 Si2\n1.0\n-2.042793 2.042793 4.974286\n2.042793 -2.042793 4.974286\n2.042793 2.042793 -4.974286\nEu Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.619870 0.619870 0.000000 Si\n0.380130 0.380130 0.000000 Si\n",
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"elements": [
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],
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"volume": 83.03084639563924,
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"formula_full": "Eu1 Cu2 Si2",
"formula_reduced": "Eu(CuSi)2",
"formula_anonymous": "AB2C2",
"energy": -31.48715445,
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"updated_at": "2021-11-28T01:37:48.167000Z",
"spacegroup": 139
}
]
}