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{
"id": "mp-999138",
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"structure_string": "Sm1 Tl1 S2\n1.0\n7.627000 -2.065006 0.000000\n7.627000 2.065006 0.000000\n7.067901 0.000000 3.532727\nSm Tl S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Tl\n0.733731 0.733731 0.733731 S\n0.266269 0.266269 0.266269 S\n",
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{
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{
"id": "mp-1095928",
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"structure_string": "In2 Ga1 Hg1\n1.0\n-5.766367 6.009294 8.509610\n5.766367 -6.009294 8.509610\n5.766367 6.009294 -8.509610\nIn Ga Hg\n2 1 1\ndirect\n0.000000 0.236442 0.236442 In\n0.000000 0.763558 0.763558 In\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Hg\n",
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"formula_full": "In2 Ga1 Hg1",
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"updated_at": "2021-11-28T01:34:58.055000Z",
"spacegroup": 71
},
{
"id": "mp-13922",
"created_at": "2022-09-04T14:41:01.407101Z",
"structure_string": "Ba8 Ge4\n1.0\n5.475824 0.000000 0.000000\n0.000000 8.565706 0.000000\n0.000000 0.000000 10.246022\nBa Ge\n8 4\ndirect\n0.750000 0.354442 0.083727 Ba\n0.250000 0.645558 0.916273 Ba\n0.750000 0.854442 0.416273 Ba\n0.250000 0.145558 0.583727 Ba\n0.250000 0.019034 0.170356 Ba\n0.750000 0.980966 0.829644 Ba\n0.250000 0.519034 0.329644 Ba\n0.750000 0.480966 0.670356 Ba\n0.250000 0.748855 0.600142 Ge\n0.750000 0.251145 0.399858 Ge\n0.250000 0.248855 0.899858 Ge\n0.750000 0.751145 0.100142 Ge\n",
"nsites": 12,
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"elements": [
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"density": 4.799969083405328,
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"formula_full": "Ba8 Ge4",
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{
"id": "mp-779788",
"created_at": "2022-09-04T14:41:01.307273Z",
"structure_string": "Li12 Mn12 O24\n1.0\n-5.944679 0.000000 0.000000\n2.957185 5.213120 0.000000\n-0.023153 -0.313716 -14.603859\nLi Mn O\n12 12 24\ndirect\n0.690702 0.832372 0.172158 Li\n0.176309 0.339421 0.166123 Li\n0.492486 0.994175 0.500769 Li\n0.160594 0.332017 0.666336 Li\n0.199237 0.850998 0.158867 Li\n0.977194 0.484168 0.500877 Li\n0.831551 0.179586 0.830909 Li\n0.834605 0.665762 0.333761 Li\n0.507872 0.007824 0.998302 Li\n0.833294 0.671741 0.831684 Li\n0.475734 0.483419 0.508846 Li\n0.328203 0.180616 0.824615 Li\n0.333777 0.667542 0.333392 Mn\n0.336884 0.677372 0.831753 Mn\n0.004367 0.006015 0.998672 Mn\n0.676072 0.338646 0.166445 Mn\n0.990787 0.989943 0.500380 Mn\n0.663453 0.331958 0.666479 Mn\n0.663515 0.832486 0.666607 Mn\n0.006119 0.506955 0.999628 Mn\n0.162648 0.831700 0.665574 Mn\n0.334163 0.167552 0.332615 Mn\n0.505198 0.505933 0.999788 Mn\n0.834474 0.166783 0.332758 Mn\n0.986474 0.977968 0.738424 O\n0.687370 0.864517 0.410343 O\n0.646558 0.809203 0.919819 O\n0.502079 0.519140 0.748147 O\n0.325540 0.650109 0.071991 O\n0.012813 0.024667 0.259962 O\n0.138419 0.336900 0.413399 O\n0.510231 0.027312 0.753793 O\n0.140851 0.335633 0.918743 O\n0.342409 0.686810 0.594041 O\n0.853059 0.203020 0.077344 O\n0.982402 0.469654 0.254645 O\n0.172969 0.860584 0.411325 O\n0.159466 0.810429 0.922298 O\n0.821269 0.142254 0.585553 O\n0.019548 0.527780 0.747843 O\n0.872486 0.679563 0.081717 O\n0.529927 0.995879 0.250543 O\n0.655603 0.308013 0.403347 O\n0.687405 0.364520 0.929389 O\n0.811924 0.636859 0.578947 O\n0.363097 0.198913 0.080878 O\n0.498615 0.477898 0.252452 O\n0.307034 0.140170 0.583523 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.13332631829456,
"density_atomic": 0.10605898720570059,
"volume": 452.5783364959385,
"volume_molar": 5.678105098552472,
"formula_full": "Li12 Mn12 O24",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy": -353.19999257,
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"spacegroup": 1
},
{
"id": "mp-570537",
"created_at": "2022-09-04T14:41:01.309321Z",
"structure_string": "Ce16 Br24 N8\n1.0\n-7.386397 7.386397 6.017805\n7.386397 -7.386397 6.017805\n7.386397 7.386397 -6.017805\nCe Br N\n16 24 8\ndirect\n0.248905 0.153860 0.646851 Ce\n0.992562 0.983878 0.328962 Ce\n0.654916 0.663601 0.671038 Ce\n0.001095 0.596140 0.853149 Ce\n0.016122 0.345084 0.008685 Ce\n0.403860 0.257009 0.404955 Ce\n0.507009 0.602054 0.353149 Ce\n0.397946 0.751095 0.904955 Ce\n0.852054 0.998905 0.595045 Ce\n0.595084 0.086399 0.828962 Ce\n0.233878 0.404916 0.491315 Ce\n0.742991 0.147946 0.146851 Ce\n0.913601 0.742562 0.508685 Ce\n0.336399 0.007438 0.991315 Ce\n0.846140 0.492991 0.095045 Ce\n0.257438 0.766122 0.171038 Ce\n0.857184 0.442987 0.329511 Br\n0.113476 0.527673 0.670489 Br\n0.835708 0.261761 0.734781 Br\n0.003215 0.844713 0.809054 Br\n0.557013 0.886524 0.414198 Br\n0.035659 0.194161 0.190946 Br\n0.526980 0.100927 0.265219 Br\n0.155287 0.964341 0.158502 Br\n0.805839 0.996785 0.841498 Br\n0.246785 0.905287 0.690946 Br\n0.738239 0.473020 0.573947 Br\n0.392816 0.307013 0.170489 Br\n0.136524 0.222327 0.829511 Br\n0.511761 0.276980 0.926053 Br\n0.472327 0.142816 0.585802 Br\n0.692987 0.863476 0.085802 Br\n0.414292 0.488239 0.765219 Br\n0.777673 0.607184 0.914198 Br\n0.214341 0.555839 0.309054 Br\n0.350927 0.585708 0.073947 Br\n0.094713 0.785659 0.341498 Br\n0.899073 0.164292 0.426053 Br\n0.723020 0.649073 0.234781 Br\n0.444161 0.753215 0.658502 Br\n0.445446 0.480015 0.477024 N\n0.519985 0.997009 0.965431 N\n0.218421 0.195446 0.465431 N\n0.730015 0.752991 0.534569 N\n0.002991 0.968421 0.522976 N\n0.804554 0.269985 0.022976 N\n0.247009 0.781579 0.977024 N\n0.031579 0.554554 0.034569 N\n",
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"density": 5.401033240977829,
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"volume": 1313.2983374535113,
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"formula_full": "Ce16 Br24 N8",
"formula_reduced": "Ce2Br3N",
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"updated_at": "2021-11-28T01:35:09.228000Z",
"spacegroup": 88
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{
"id": "mp-1521256",
"created_at": "2022-09-04T14:41:01.317592Z",
"structure_string": "Ba1 Nd1 Mn1 Sn1 O6\n1.0\n-0.000000 -4.069253 -4.069253\n4.069253 -0.000000 -4.069253\n4.069253 -4.069253 0.000000\nBa Nd Mn Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Nd\n0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n0.752841 0.247159 0.247159 O\n0.247159 0.752841 0.752841 O\n0.752841 0.247159 0.752841 O\n0.247159 0.752841 0.247159 O\n0.752841 0.752841 0.247159 O\n0.247159 0.247159 0.752841 O\n",
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"formula_full": "Ba1 Nd1 Mn1 Sn1 O6",
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{
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"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n11.355037 0.000000 -0.120619\n0.000000 3.443370 0.000000\n-0.124406 0.000000 12.121405\nTi Cr Cu S\n4 4 4 16\ndirect\n0.887362 0.750000 0.925365 Ti\n0.155605 0.250000 0.694282 Ti\n0.850295 0.750000 0.295198 Ti\n0.351238 0.750000 0.205327 Ti\n0.111356 0.250000 0.067743 Cr\n0.390603 0.750000 0.572048 Cr\n0.616133 0.250000 0.433921 Cr\n0.647176 0.250000 0.801475 Cr\n0.114987 0.750000 0.432665 Cu\n0.882119 0.250000 0.570297 Cu\n0.387726 0.250000 0.927863 Cu\n0.609016 0.750000 0.071165 Cu\n0.026259 0.750000 0.618034 S\n0.971469 0.250000 0.384425 S\n0.466386 0.250000 0.115824 S\n0.531504 0.750000 0.886783 S\n0.032539 0.250000 0.876463 S\n0.972038 0.750000 0.122178 S\n0.473203 0.750000 0.385350 S\n0.530957 0.250000 0.618978 S\n0.208667 0.250000 0.247660 S\n0.782866 0.750000 0.751493 S\n0.293167 0.750000 0.749338 S\n0.707882 0.250000 0.250055 S\n0.245558 0.750000 0.021631 S\n0.749462 0.250000 0.978783 S\n0.251404 0.250000 0.516965 S\n0.753022 0.750000 0.478691 S\n",
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"volume": 473.89034096480685,
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"formula_full": "Ti4 Cr4 Cu4 S16",
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{
"id": "mp-504543",
"created_at": "2022-09-04T14:41:01.348454Z",
"structure_string": "Sn4 Pb4 O12\n1.0\n0.000000 5.378362 5.378362\n5.378362 0.000000 5.378362\n5.378362 5.378362 0.000000\nSn Pb O\n4 4 12\ndirect\n0.125000 0.625000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.125000 Sn\n0.625000 0.125000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.125000 0.625000 0.625000 Pb\n0.625000 0.625000 0.625000 Pb\n0.793831 0.793831 0.206169 O\n0.043831 0.456169 0.456169 O\n0.456169 0.043831 0.043831 O\n0.043831 0.043831 0.456169 O\n0.043831 0.456169 0.043831 O\n0.456169 0.043831 0.456169 O\n0.206169 0.793831 0.206169 O\n0.206169 0.793831 0.793831 O\n0.793831 0.206169 0.206169 O\n0.793831 0.206169 0.793831 O\n0.456169 0.456169 0.043831 O\n0.206169 0.206169 0.793831 O\n",
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"formula_full": "Sn4 Pb4 O12",
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{
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{
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}