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{
"id": "mp-1173267",
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"structure_string": "Sr4 La4 Mg2 Mn2 O16\n1.0\n3.644757 -0.100070 -1.356681\n-1.646949 14.478810 -5.477316\n0.484327 0.514586 6.840883\nSr La Mg Mn O\n4 4 2 2 16\ndirect\n0.358140 0.089442 0.714699 Sr\n0.355478 0.339389 0.713425 Sr\n0.641860 0.160558 0.285301 Sr\n0.644522 0.910611 0.286575 Sr\n0.355411 0.587685 0.725855 La\n0.361673 0.837578 0.722829 La\n0.638327 0.412422 0.277171 La\n0.644589 0.662315 0.274145 La\n0.996109 0.497747 0.995123 Mg\n0.003891 0.752253 0.004877 Mg\n0.001673 0.001196 0.002389 Mn\n0.998327 0.248804 0.997611 Mn\n0.000000 0.125000 0.000000 O\n0.002562 0.369516 0.004968 O\n0.000000 0.625000 0.000000 O\n0.997438 0.880484 0.995032 O\n0.157759 0.039593 0.312767 O\n0.156192 0.293296 0.317432 O\n0.170092 0.540388 0.357903 O\n0.173295 0.787376 0.352585 O\n0.496845 0.998859 0.990009 O\n0.503155 0.251141 0.009991 O\n0.504101 0.498587 0.010131 O\n0.495899 0.751413 0.989869 O\n0.842241 0.210407 0.687233 O\n0.826705 0.462624 0.647415 O\n0.829908 0.709612 0.642097 O\n0.843808 0.956704 0.682568 O\n",
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"formula_full": "Sr4 La4 Mg2 Mn2 O16",
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{
"id": "mp-1099089",
"created_at": "2022-09-04T14:43:24.459883Z",
"structure_string": "Mg14 Co1 Ni1\n1.0\n3.176565 -5.319151 0.000000\n3.176565 5.319151 0.000000\n0.000000 0.000000 9.597585\nMg Co Ni\n14 1 1\ndirect\n0.662159 0.337841 0.500000 Mg\n0.161980 0.838020 0.500000 Mg\n0.638120 0.864416 0.000000 Mg\n0.668741 0.832788 0.500000 Mg\n0.135584 0.361880 0.000000 Mg\n0.167212 0.331259 0.500000 Mg\n0.843896 0.654340 0.210807 Mg\n0.843896 0.654340 0.789193 Mg\n0.345660 0.156104 0.210807 Mg\n0.345660 0.156104 0.789193 Mg\n0.831771 0.168229 0.247068 Mg\n0.831771 0.168229 0.752932 Mg\n0.332710 0.667290 0.247849 Mg\n0.332710 0.667290 0.752151 Mg\n0.678789 0.321211 0.000000 Co\n0.179348 0.820652 0.000000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Co",
"Ni"
],
"chemical_system": "Co-Mg-Ni",
"density": 2.3443609734131385,
"density_atomic": 0.04933191269185461,
"volume": 324.3336640916788,
"volume_molar": 12.207393614791545,
"formula_full": "Mg14 Co1 Ni1",
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"energy": -34.2814551,
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"spacegroup": 38
},
{
"id": "mp-1238814",
"created_at": "2022-09-04T14:43:24.487721Z",
"structure_string": "H4 N1\n1.0\n3.933699 0.000000 0.000000\n0.000000 3.933699 0.000000\n0.000000 0.000000 3.933699\nH N\n4 1\ndirect\n0.154360 0.154360 0.845640 H\n0.154360 0.845640 0.154360 H\n0.845640 0.154360 0.154360 H\n0.845640 0.845640 0.845640 H\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"elements": [
"H",
"N"
],
"chemical_system": "H-N",
"density": 0.49209072452533437,
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"volume": 60.87001042377772,
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"formula_full": "H4 N1",
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"spacegroup": 215
},
{
"id": "mp-1036281",
"created_at": "2022-09-04T14:43:24.448837Z",
"structure_string": "K1 Mg14 Mn1 O16\n1.0\n8.598809 0.000000 0.000000\n0.000000 8.598809 0.000000\n0.000000 0.000000 4.427301\nK Mg Mn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250849 0.000000 0.500000 Mg\n0.749151 0.000000 0.500000 Mg\n0.249666 0.500000 0.500000 Mg\n0.750334 0.500000 0.500000 Mg\n0.000000 0.250849 0.500000 Mg\n0.500000 0.249666 0.500000 Mg\n0.000000 0.749151 0.500000 Mg\n0.500000 0.750334 0.500000 Mg\n0.252342 0.252342 0.000000 Mg\n0.747658 0.252342 0.000000 Mg\n0.252342 0.747658 0.000000 Mg\n0.747658 0.747658 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.235063 0.000000 O\n0.500000 0.223555 0.000000 O\n0.000000 0.764937 0.000000 O\n0.500000 0.776445 0.000000 O\n0.248459 0.248459 0.500000 O\n0.751541 0.248459 0.500000 O\n0.248459 0.751541 0.500000 O\n0.751541 0.751541 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.235063 0.000000 0.000000 O\n0.764937 0.000000 0.000000 O\n0.223555 0.500000 0.000000 O\n0.776445 0.500000 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Mg",
"Mn",
"O"
],
"chemical_system": "K-Mg-Mn-O",
"density": 3.501622053600656,
"density_atomic": 0.09775395201617286,
"volume": 327.3524940935971,
"volume_molar": 6.16050874240222,
"formula_full": "K1 Mg14 Mn1 O16",
"formula_reduced": "KMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -201.01288531,
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"updated_at": "2021-11-28T01:36:13.788000Z",
"spacegroup": 123
},
{
"id": "mp-1096500",
"created_at": "2022-09-04T14:43:24.469524Z",
"structure_string": "Tl1 In1 Hg2\n1.0\n-6.140723 6.281131 8.838923\n6.140723 -6.281131 8.838923\n6.140723 6.281131 -8.838923\nTl In Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.000000 0.246436 0.246436 Hg\n0.000000 0.753564 0.753564 Hg\n",
"nsites": 4,
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"elements": [
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"In",
"Hg"
],
"chemical_system": "Hg-In-Tl",
"density": 0.8771923341176318,
"density_atomic": 0.002933210904544509,
"volume": 1363.6932802215767,
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"formula_full": "Tl1 In1 Hg2",
"formula_reduced": "TlInHg2",
"formula_anonymous": "ABC2",
"energy": -2.83333866,
"energy_per_atom": -0.708334665,
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"updated_at": "2021-11-28T01:36:16.254000Z",
"spacegroup": 71
},
{
"id": "mp-1222009",
"created_at": "2022-09-04T14:43:24.514244Z",
"structure_string": "Mg4 Mn4 B8 O20\n1.0\n-0.223273 6.051215 -1.566706\n-6.464384 -0.013922 0.055924\n3.249534 0.015684 9.479194\nMg Mn B O\n4 4 8 20\ndirect\n0.631075 0.566979 0.901053 Mg\n0.631059 0.066859 0.901074 Mg\n0.368936 0.433172 0.098912 Mg\n0.368991 0.933144 0.098892 Mg\n0.784172 0.690422 0.637651 Mn\n0.215976 0.309297 0.362506 Mn\n0.783801 0.190668 0.637496 Mn\n0.215884 0.809058 0.362289 Mn\n0.320889 0.670093 0.653584 B\n0.320888 0.170101 0.653560 B\n0.679120 0.329937 0.346452 B\n0.679112 0.829897 0.346426 B\n0.121620 0.582004 0.834663 B\n0.121625 0.082013 0.834671 B\n0.878370 0.418009 0.165340 B\n0.878371 0.917992 0.165333 B\n0.282332 0.633262 0.508549 O\n0.282333 0.133290 0.508532 O\n0.717698 0.366773 0.491465 O\n0.717673 0.866754 0.491477 O\n0.304497 0.605590 0.947955 O\n0.304497 0.105592 0.947951 O\n0.695527 0.394454 0.052051 O\n0.695524 0.894449 0.052057 O\n0.909811 0.522727 0.824647 O\n0.909826 0.022732 0.824650 O\n0.090174 0.477306 0.175363 O\n0.090181 0.977281 0.175361 O\n0.521614 0.743991 0.750897 O\n0.521576 0.243994 0.750899 O\n0.478399 0.256071 0.249129 O\n0.478439 0.756040 0.249099 O\n0.142421 0.622376 0.705163 O\n0.142397 0.122395 0.705147 O\n0.857565 0.377649 0.294847 O\n0.857629 0.877629 0.294860 O\n",
"nsites": 36,
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"elements": [
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"B",
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],
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"density": 3.229177977169429,
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"volume": 372.01850565192245,
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"formula_full": "Mg4 Mn4 B8 O20",
"formula_reduced": "MgMnB2O5",
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"energy": -295.26385216999995,
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"updated_at": "2021-11-28T01:36:18.418000Z",
"spacegroup": 2
},
{
"id": "mp-1247784",
"created_at": "2022-09-04T14:43:24.599001Z",
"structure_string": "Cs2 Se1\n1.0\n-2.752410 -4.767460 0.000292\n-2.752533 4.767532 0.000001\n0.000585 0.000336 -6.626414\nCs Se\n2 1\ndirect\n0.333379 0.666690 0.239019 Cs\n0.666621 0.333310 0.760981 Cs\n0.000000 0.000000 0.000000 Se\n",
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],
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"spacegroup": 164
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{
"id": "mp-1217575",
"created_at": "2022-09-04T14:43:24.641331Z",
"structure_string": "Th14 Ag51\n1.0\n6.500336 -11.258912 0.000000\n6.500336 11.258912 0.000000\n0.000000 0.000000 9.523670\nTh Ag\n14 51\ndirect\n0.666667 0.333333 0.306048 Th\n0.666667 0.333333 0.693952 Th\n0.936234 0.223434 0.000000 Th\n0.776566 0.712800 0.000000 Th\n0.287200 0.063766 0.000000 Th\n0.380614 0.447483 0.000000 Th\n0.552517 0.933130 0.000000 Th\n0.066870 0.619386 0.000000 Th\n0.341505 0.862948 0.500000 Th\n0.137052 0.478557 0.500000 Th\n0.521443 0.658495 0.500000 Th\n0.993021 0.805532 0.500000 Th\n0.194468 0.187489 0.500000 Th\n0.812511 0.006979 0.500000 Th\n0.289651 0.841684 0.152944 Ag\n0.158316 0.447967 0.152944 Ag\n0.552033 0.710349 0.152944 Ag\n0.048224 0.831742 0.151125 Ag\n0.168258 0.216482 0.151125 Ag\n0.783518 0.951776 0.151125 Ag\n0.048224 0.831742 0.848875 Ag\n0.168258 0.216482 0.848875 Ag\n0.783518 0.951776 0.848875 Ag\n0.289651 0.841684 0.847056 Ag\n0.158316 0.447967 0.847056 Ag\n0.552033 0.710349 0.847056 Ag\n0.001549 0.231902 0.331063 Ag\n0.768098 0.769647 0.331063 Ag\n0.230353 0.998451 0.331063 Ag\n0.328188 0.434354 0.332092 Ag\n0.565646 0.893834 0.332092 Ag\n0.106166 0.671812 0.332092 Ag\n0.328188 0.434354 0.667908 Ag\n0.565646 0.893834 0.667908 Ag\n0.106166 0.671812 0.667908 Ag\n0.001549 0.231902 0.668937 Ag\n0.768098 0.769647 0.668937 Ag\n0.230353 0.998451 0.668937 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.333333 0.666667 0.296113 Ag\n0.000000 0.000000 0.296310 Ag\n0.000000 0.000000 0.703690 Ag\n0.333333 0.666667 0.703887 Ag\n0.476569 0.067997 0.233728 Ag\n0.932003 0.408573 0.233728 Ag\n0.591427 0.523431 0.233728 Ag\n0.861525 0.602802 0.238586 Ag\n0.397198 0.258724 0.238586 Ag\n0.741276 0.138475 0.238586 Ag\n0.861525 0.602802 0.761414 Ag\n0.397198 0.258724 0.761414 Ag\n0.741276 0.138475 0.761414 Ag\n0.476569 0.067997 0.766272 Ag\n0.932003 0.408573 0.766272 Ag\n0.591427 0.523431 0.766272 Ag\n0.846326 0.274237 0.500000 Ag\n0.725763 0.572089 0.500000 Ag\n0.427911 0.153674 0.500000 Ag\n0.485883 0.393521 0.500000 Ag\n0.606479 0.092362 0.500000 Ag\n0.907638 0.514117 0.500000 Ag\n0.639130 0.197395 0.000000 Ag\n0.802605 0.441735 0.000000 Ag\n0.558265 0.360870 0.000000 Ag\n",
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"spacegroup": 174
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{
"id": "mp-1180349",
"created_at": "2022-09-04T14:43:24.642461Z",
"structure_string": "Mn2 I4 O8\n1.0\n7.215554 0.000000 0.000000\n0.000000 5.944217 0.000000\n0.000000 5.416613 6.584159\nMn I O\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.885280 0.690055 0.515241 I\n0.385280 0.309945 0.984759 I\n0.114720 0.309945 0.484759 I\n0.614720 0.690055 0.015241 I\n0.616660 0.963727 0.711781 O\n0.116660 0.036273 0.788219 O\n0.383340 0.036273 0.288219 O\n0.883340 0.963727 0.211781 O\n0.377669 0.639045 0.686659 O\n0.877669 0.360955 0.813341 O\n0.622331 0.360955 0.313341 O\n0.122331 0.639045 0.186659 O\n",
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{
"id": "mp-1370917",
"created_at": "2022-09-04T14:43:24.874995Z",
"structure_string": "Li5 Mn3 Sn2 O10\n1.0\n5.340534 0.000000 0.000000\n-1.095464 5.278120 0.000000\n-1.567789 -2.817462 7.463410\nLi Mn Sn O\n5 3 2 10\ndirect\n0.228023 0.505868 0.399306 Li\n0.399693 0.500952 0.783371 Li\n0.500000 0.000000 0.500000 Li\n0.600307 0.499048 0.216629 Li\n0.771977 0.494132 0.600694 Li\n0.000000 0.500000 0.000000 Mn\n0.692445 0.993666 0.895207 Mn\n0.307555 0.006334 0.104793 Mn\n0.101445 0.010319 0.694449 Sn\n0.898555 0.989681 0.305551 Sn\n0.056342 0.234207 0.844136 O\n0.323585 0.749125 0.940577 O\n0.144259 0.776517 0.547324 O\n0.219374 0.266241 0.228940 O\n0.447833 0.239197 0.656411 O\n0.552167 0.760803 0.343589 O\n0.780626 0.733759 0.771060 O\n0.855741 0.223483 0.452676 O\n0.676415 0.250875 0.059423 O\n0.943658 0.765793 0.155864 O\n",
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],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.711655620283318,
"density_atomic": 0.09506677282304588,
"volume": 210.37844670742462,
"volume_molar": 6.334643094711348,
"formula_full": "Li5 Mn3 Sn2 O10",
"formula_reduced": "Li5Mn3(SnO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -107.6918895,
"energy_per_atom": -5.384594475,
"energy_above_hull": null,
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"energy_uncorrected": -95.8178895,
"band_gap": 0.0309999999999996,
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"updated_at": "2021-11-28T01:36:12.935000Z",
"spacegroup": 2
},
{
"id": "mp-1247335",
"created_at": "2022-09-04T14:43:24.908221Z",
"structure_string": "Mn2 Se1 N2\n1.0\n3.185903 0.008939 -0.007398\n-1.585210 2.745664 0.000000\n-0.021301 -0.012298 6.402383\nMn Se N\n2 1 2\ndirect\n0.663262 0.331631 0.680583 Mn\n0.336738 0.668369 0.319417 Mn\n0.000000 0.000000 0.000000 Se\n0.671541 0.335770 0.368068 N\n0.328459 0.664230 0.631932 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Se",
"N"
],
"chemical_system": "Mn-N-Se",
"density": 6.419296315224963,
"density_atomic": 0.08913533991662467,
"volume": 56.09447391659577,
"volume_molar": 6.756176355677765,
"formula_full": "Mn2 Se1 N2",
"formula_reduced": "Mn2SeN2",
"formula_anonymous": "AB2C2",
"energy": -39.38291478,
"energy_per_atom": -7.876582956,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -38.18891478,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.778000Z",
"spacegroup": 164
},
{
"id": "mp-1179986",
"created_at": "2022-09-04T14:43:24.911678Z",
"structure_string": "P4 Pb2 O16\n1.0\n5.454446 0.000000 0.000000\n-2.701265 7.687715 0.000000\n-2.663684 -3.264797 7.525544\nP Pb O\n4 2 16\ndirect\n0.852653 0.213343 0.925164 P\n0.147347 0.786657 0.074836 P\n0.857598 0.746463 0.531853 P\n0.142402 0.253537 0.468147 P\n0.471666 0.713702 0.792400 Pb\n0.528334 0.286298 0.207600 Pb\n0.186200 0.326203 0.029434 O\n0.813800 0.673797 0.970566 O\n0.774691 0.236471 0.746286 O\n0.225309 0.763529 0.253714 O\n0.762763 0.009443 0.910872 O\n0.237237 0.990557 0.089128 O\n0.704581 0.311998 0.016861 O\n0.295419 0.688002 0.983139 O\n0.592505 0.694363 0.569763 O\n0.407495 0.305637 0.430237 O\n0.804891 0.595984 0.359705 O\n0.195109 0.404016 0.640295 O\n0.864787 0.942352 0.500603 O\n0.135213 0.057648 0.499397 O\n0.144865 0.810149 0.686540 O\n0.855135 0.189851 0.313460 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 4.179649682370052,
"density_atomic": 0.06971670616773562,
"volume": 315.5628142710712,
"volume_molar": 8.638016755282397,
"formula_full": "P4 Pb2 O16",
"formula_reduced": "P2PbO8",
"formula_anonymous": "AB2C8",
"energy": -141.92330991999998,
"energy_per_atom": -6.451059541818181,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -139.34730992,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0005803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.828000Z",
"spacegroup": 2
}
]
}