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{
"id": "mp-16571",
"created_at": "2022-09-04T14:42:23.391265Z",
"structure_string": "Ca28 Ge24\n1.0\n7.440578 0.000000 0.000000\n0.000000 8.110373 0.000000\n0.000000 0.000000 22.458289\nCa Ge\n28 24\ndirect\n0.016038 0.178629 0.162787 Ca\n0.516038 0.321371 0.337213 Ca\n0.483962 0.678629 0.837213 Ca\n0.983962 0.821371 0.662787 Ca\n0.983962 0.821371 0.837213 Ca\n0.483962 0.678629 0.662787 Ca\n0.516038 0.321371 0.162787 Ca\n0.016038 0.178629 0.337213 Ca\n0.852258 0.682158 0.143734 Ca\n0.352258 0.817842 0.356266 Ca\n0.647742 0.182158 0.856266 Ca\n0.147742 0.317842 0.643734 Ca\n0.147742 0.317842 0.856266 Ca\n0.647742 0.182158 0.643734 Ca\n0.352258 0.817842 0.143734 Ca\n0.852258 0.682158 0.356266 Ca\n0.665712 0.821818 0.518729 Ca\n0.165712 0.678182 0.981271 Ca\n0.834288 0.321818 0.481271 Ca\n0.334288 0.178182 0.018729 Ca\n0.334288 0.178182 0.481271 Ca\n0.834288 0.321818 0.018729 Ca\n0.165712 0.678182 0.518729 Ca\n0.665712 0.821818 0.981271 Ca\n0.684526 0.982863 0.250000 Ca\n0.184526 0.517137 0.250000 Ca\n0.815474 0.482863 0.750000 Ca\n0.315474 0.017137 0.750000 Ca\n0.996894 0.958052 0.054804 Ge\n0.496894 0.541948 0.445196 Ge\n0.503106 0.458052 0.945196 Ge\n0.003106 0.041948 0.554804 Ge\n0.003106 0.041948 0.945196 Ge\n0.503106 0.458052 0.554804 Ge\n0.496894 0.541948 0.054804 Ge\n0.996894 0.958052 0.445196 Ge\n0.817181 0.526895 0.597876 Ge\n0.317181 0.973105 0.902124 Ge\n0.682819 0.026895 0.402124 Ge\n0.182819 0.473105 0.097876 Ge\n0.182819 0.473105 0.402124 Ge\n0.682819 0.026895 0.097876 Ge\n0.317181 0.973105 0.597876 Ge\n0.817181 0.526895 0.902124 Ge\n0.809307 0.395309 0.250000 Ge\n0.309307 0.104691 0.250000 Ge\n0.690693 0.895309 0.750000 Ge\n0.190693 0.604691 0.750000 Ge\n0.575004 0.624217 0.250000 Ge\n0.075004 0.875783 0.250000 Ge\n0.924996 0.124217 0.750000 Ge\n0.424996 0.375783 0.750000 Ge\n",
"nsites": 52,
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"elements": [
"Ca",
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],
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"density": 3.5110095504168157,
"density_atomic": 0.03836888471928204,
"volume": 1355.2648293127927,
"volume_molar": 15.695376094613485,
"formula_full": "Ca28 Ge24",
"formula_reduced": "Ca7Ge6",
"formula_anonymous": "A6B7",
"energy": -197.69038823,
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"updated_at": "2021-11-28T01:35:44.227000Z",
"spacegroup": 62
},
{
"id": "mp-1247909",
"created_at": "2022-09-04T14:42:23.391348Z",
"structure_string": "Ba10 Pr5 Sn2 Sb3 O30\n1.0\n15.500175 0.120468 26.696979\n6.204939 5.116558 14.221842\n0.007232 0.045161 10.674619\nBa Pr Sn Sb O\n10 5 2 3 30\ndirect\n0.100460 0.249509 0.249589 Ba\n0.299811 0.250375 0.249346 Ba\n0.100189 0.749625 0.750654 Ba\n0.499806 0.249046 0.251619 Ba\n0.299540 0.750491 0.750411 Ba\n0.700068 0.251542 0.248040 Ba\n0.499721 0.750990 0.750586 Ba\n0.900279 0.249010 0.249414 Ba\n0.699932 0.748458 0.751960 Ba\n0.900194 0.750954 0.748381 Ba\n0.998456 0.502168 0.501173 Pr\n0.200000 0.500000 0.500000 Pr\n0.401544 0.497832 0.498827 Pr\n0.599117 0.500791 0.501750 Pr\n0.800883 0.499209 0.498250 Pr\n0.999397 0.000768 0.000721 Sn\n0.400603 0.999232 0.999279 Sn\n0.200000 0.000000 0.000000 Sb\n0.599849 0.000273 0.000102 Sb\n0.800151 0.999727 0.999898 Sb\n0.023768 0.194624 0.263386 O\n0.217890 0.200857 0.272923 O\n0.094394 0.228707 0.805931 O\n0.022558 0.726531 0.235317 O\n0.178868 0.264966 0.770668 O\n0.108849 0.763882 0.200771 O\n0.423203 0.195003 0.264917 O\n0.291151 0.236118 0.799229 O\n0.221132 0.735034 0.229332 O\n0.377442 0.273469 0.764683 O\n0.305606 0.771293 0.194069 O\n0.182110 0.799143 0.727077 O\n0.623911 0.194518 0.263179 O\n0.494643 0.228284 0.805748 O\n0.421373 0.728221 0.236069 O\n0.578710 0.264975 0.771570 O\n0.509502 0.762827 0.201106 O\n0.376232 0.805376 0.736614 O\n0.817313 0.201191 0.273991 O\n0.694925 0.228079 0.805330 O\n0.621077 0.734962 0.229920 O\n0.778923 0.265038 0.770080 O\n0.705075 0.771921 0.194670 O\n0.582687 0.798809 0.726009 O\n0.890498 0.237173 0.798894 O\n0.821290 0.735025 0.228430 O\n0.978627 0.271779 0.763931 O\n0.905357 0.771716 0.194252 O\n0.776089 0.805482 0.736821 O\n0.976797 0.804997 0.735083 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"Sn",
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],
"chemical_system": "Ba-O-Pr-Sb-Sn",
"density": 6.28405066203809,
"density_atomic": 0.059869568720932534,
"volume": 835.1488254920102,
"volume_molar": 10.058767565323125,
"formula_full": "Ba10 Pr5 Sn2 Sb3 O30",
"formula_reduced": "Ba10Pr5Sn2(SbO10)3",
"formula_anonymous": "A2B3C5D10E30",
"energy": -357.84178754000004,
"energy_per_atom": -7.156835750800001,
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"energy_uncorrected": -337.23178754,
"band_gap": 0.0,
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"total_magnetization": 1.9996188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.682000Z",
"spacegroup": 2
},
{
"id": "mp-1104191",
"created_at": "2022-09-04T14:42:23.567548Z",
"structure_string": "Sm1 Mn4 Co8\n1.0\n0.000000 0.000000 4.558190\n-4.210793 4.210793 2.279095\n-4.210793 -4.210793 2.279095\nSm Mn Co\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.359540 0.640460 Co\n0.000000 0.640460 0.359540 Co\n0.640460 0.359540 0.359540 Co\n0.359540 0.640460 0.640460 Co\n0.500000 0.769767 0.230233 Co\n0.500000 0.230233 0.769767 Co\n0.730233 0.769767 0.769767 Co\n0.269767 0.230233 0.230233 Co\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"Co"
],
"chemical_system": "Co-Mn-Sm",
"density": 8.645560075639109,
"density_atomic": 0.0804253849029867,
"volume": 161.64050710706923,
"volume_molar": 7.487860663973471,
"formula_full": "Sm1 Mn4 Co8",
"formula_reduced": "Sm(MnCo2)4",
"formula_anonymous": "AB4C8",
"energy": -97.93028697,
"energy_per_atom": -7.533098997692307,
"energy_above_hull": null,
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"total_magnetization": 15.6851563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.989000Z",
"spacegroup": 139
},
{
"id": "mp-1567233",
"created_at": "2022-09-04T14:42:23.276737Z",
"structure_string": "Mn6 P8 O28\n1.0\n5.846798 -0.253258 1.496993\n-2.543877 13.049661 1.010973\n0.260527 -0.305609 7.708153\nMn P O\n6 8 28\ndirect\n0.487989 0.503456 0.992856 Mn\n0.515620 0.763898 0.664857 Mn\n0.475303 0.235339 0.336819 Mn\n0.988148 0.003189 0.992934 Mn\n0.015144 0.263895 0.665023 Mn\n0.975776 0.735438 0.336637 Mn\n0.516041 0.153434 0.929803 P\n0.016215 0.653347 0.929852 P\n0.979732 0.346115 0.076908 P\n0.479852 0.846141 0.076953 P\n0.944477 0.153193 0.304650 P\n0.444518 0.653210 0.304735 P\n0.571623 0.347755 0.681564 P\n0.071861 0.847667 0.681623 P\n0.120027 0.188239 0.418895 O\n0.620190 0.688187 0.418901 O\n0.403023 0.304981 0.564091 O\n0.903265 0.805011 0.564076 O\n0.696044 0.155485 0.416532 O\n0.196064 0.655510 0.416592 O\n0.824665 0.355739 0.574969 O\n0.324901 0.855684 0.575071 O\n0.314681 0.074608 0.891299 O\n0.814821 0.574532 0.891404 O\n0.175829 0.425669 0.121103 O\n0.675897 0.925677 0.121189 O\n0.490884 0.265007 0.858748 O\n0.990935 0.764906 0.858775 O\n0.026690 0.234258 0.127798 O\n0.526767 0.734311 0.127874 O\n0.505500 0.444444 0.764029 O\n0.005632 0.944319 0.764147 O\n0.982426 0.052224 0.226137 O\n0.482280 0.552257 0.226144 O\n0.997911 0.350828 0.879460 O\n0.498021 0.850812 0.879499 O\n0.477109 0.158281 0.134696 O\n0.977082 0.658250 0.134763 O\n0.732802 0.350775 0.201144 O\n0.232914 0.850862 0.201096 O\n0.760536 0.136536 0.833081 O\n0.260804 0.636532 0.833274 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.9308197136519976,
"density_atomic": 0.07229284573606493,
"volume": 580.9703515246647,
"volume_molar": 8.330202938733837,
"formula_full": "Mn6 P8 O28",
"formula_reduced": "Mn3(P2O7)2",
"formula_anonymous": "A3B4C14",
"energy": -340.15187881,
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"total_magnetization": 2.51e-05,
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"updated_at": "2021-11-28T01:35:45.214000Z",
"spacegroup": 1
},
{
"id": "mp-1190248",
"created_at": "2022-09-04T14:42:23.278300Z",
"structure_string": "Sm4 Al6 Ge8\n1.0\n3.032101 -7.485893 0.000000\n3.032101 7.485893 0.000000\n0.000000 0.000000 7.967984\nSm Al Ge\n4 6 8\ndirect\n0.113931 0.886069 0.417388 Sm\n0.886069 0.113931 0.582612 Sm\n0.386069 0.613931 0.917388 Sm\n0.613931 0.386069 0.082612 Sm\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.033292 0.466708 0.250000 Al\n0.466708 0.033292 0.750000 Al\n0.966708 0.533292 0.750000 Al\n0.533292 0.966708 0.250000 Al\n0.202684 0.297316 0.250000 Ge\n0.297316 0.202684 0.750000 Ge\n0.797316 0.702684 0.750000 Ge\n0.702684 0.797316 0.250000 Ge\n0.185128 0.814872 0.050892 Ge\n0.814872 0.185128 0.949108 Ge\n0.314872 0.685128 0.550892 Ge\n0.685128 0.314872 0.449108 Ge\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Ge-Sm",
"density": 6.17202642604151,
"density_atomic": 0.049763025551519534,
"volume": 361.71434112993484,
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"formula_full": "Sm4 Al6 Ge8",
"formula_reduced": "Sm2Al3Ge4",
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"energy": -86.72583662,
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"updated_at": "2021-11-28T01:35:45.866000Z",
"spacegroup": 64
},
{
"id": "mp-604909",
"created_at": "2022-09-04T14:42:23.288111Z",
"structure_string": "Ca32 Si16 H16 C8 O88\n1.0\n23.630185 0.000000 0.000000\n0.000000 7.642999 0.000000\n0.000000 3.783294 11.024577\nCa Si H C O\n32 16 16 8 88\ndirect\n0.693601 0.402955 0.940349 Ca\n0.192395 0.094996 0.556425 Ca\n0.544156 0.938458 0.377241 Ca\n0.806399 0.402955 0.440349 Ca\n0.456671 0.566202 0.625451 Ca\n0.954595 0.188755 0.374538 Ca\n0.191476 0.776521 0.193415 Ca\n0.454418 0.310444 0.127643 Ca\n0.808524 0.223479 0.806585 Ca\n0.455844 0.061542 0.622759 Ca\n0.545582 0.689556 0.872357 Ca\n0.190053 0.277996 0.195860 Ca\n0.043329 0.566202 0.125451 Ca\n0.454595 0.811245 0.125462 Ca\n0.955844 0.938458 0.877241 Ca\n0.809947 0.722004 0.804140 Ca\n0.954418 0.689556 0.372357 Ca\n0.307605 0.094996 0.056425 Ca\n0.543329 0.433798 0.374549 Ca\n0.193601 0.597045 0.559651 Ca\n0.044156 0.061542 0.122759 Ca\n0.309947 0.277996 0.695860 Ca\n0.045582 0.310444 0.627643 Ca\n0.045405 0.811245 0.625462 Ca\n0.692395 0.905004 0.943575 Ca\n0.691476 0.223479 0.306585 Ca\n0.545405 0.188755 0.874538 Ca\n0.956671 0.433798 0.874549 Ca\n0.690053 0.722004 0.304140 Ca\n0.306399 0.597045 0.059651 Ca\n0.807605 0.905004 0.443575 Ca\n0.308524 0.776521 0.693415 Ca\n0.913677 0.101861 0.125799 Si\n0.586102 0.524237 0.623710 Si\n0.086323 0.898139 0.874201 Si\n0.217656 0.393105 0.878439 Si\n0.217874 0.981571 0.872075 Si\n0.782344 0.606895 0.121561 Si\n0.282126 0.981571 0.372075 Si\n0.782126 0.018429 0.127925 Si\n0.413898 0.475763 0.376290 Si\n0.586323 0.101861 0.625799 Si\n0.717656 0.606895 0.621561 Si\n0.717874 0.018429 0.627925 Si\n0.282344 0.393105 0.378439 Si\n0.913898 0.524237 0.123710 Si\n0.413677 0.898139 0.374201 Si\n0.086102 0.475763 0.876290 Si\n0.853482 0.889901 0.963083 H\n0.652327 0.400181 0.453745 H\n0.646518 0.889901 0.463083 H\n0.152327 0.599819 0.046255 H\n0.847673 0.400181 0.953745 H\n0.647564 0.735384 0.786470 H\n0.147564 0.264616 0.713530 H\n0.347673 0.599819 0.546255 H\n0.352436 0.264616 0.213530 H\n0.353482 0.110099 0.536917 H\n0.652571 0.225732 0.794146 H\n0.152571 0.774268 0.705854 H\n0.852436 0.735384 0.286470 H\n0.146518 0.110099 0.036917 H\n0.347429 0.774268 0.205854 H\n0.847429 0.225732 0.294146 H\n0.080996 0.686387 0.376696 C\n0.578886 0.812892 0.123764 C\n0.421114 0.187108 0.876236 C\n0.580996 0.313613 0.123304 C\n0.921114 0.812892 0.623764 C\n0.919004 0.313613 0.623304 C\n0.078886 0.187108 0.376236 C\n0.419004 0.686387 0.876696 C\n0.050887 0.239157 0.274242 O\n0.355930 0.309951 0.125145 O\n0.133183 0.184591 0.378364 O\n0.949113 0.760843 0.725758 O\n0.352257 0.375858 0.375935 O\n0.758331 0.463997 0.246678 O\n0.757659 0.026185 0.256113 O\n0.759598 0.160777 0.001081 O\n0.647974 0.999663 0.630954 O\n0.143296 0.064255 0.125297 O\n0.048863 0.374962 0.996461 O\n0.741669 0.463997 0.746678 O\n0.396532 0.688182 0.372539 O\n0.451137 0.374962 0.496461 O\n0.240402 0.839223 0.998919 O\n0.364685 0.685698 0.879077 O\n0.144070 0.309951 0.625145 O\n0.642599 0.181767 0.880200 O\n0.742341 0.026185 0.756113 O\n0.852026 0.999663 0.130954 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