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{
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{
"id": "mp-1174361",
"created_at": "2022-09-04T14:43:20.966461Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.770452 -0.020720 0.842988\n0.424158 10.038803 -1.740284\n-2.694428 -0.080259 9.401701\nLi Mn Co O\n10 4 2 16\ndirect\n0.499940 0.249996 0.999999 Li\n0.000074 0.249977 0.499977 Li\n0.492863 0.140604 0.254466 Li\n0.985649 0.140600 0.754419 Li\n0.014510 0.359445 0.245568 Li\n0.507121 0.359427 0.745496 Li\n0.500436 0.621124 0.243719 Li\n0.005926 0.620541 0.743890 Li\n0.994249 0.879497 0.256101 Li\n0.499632 0.878908 0.756264 Li\n0.492255 0.010468 0.508833 Mn\n0.508668 0.489579 0.491339 Mn\n0.995932 0.010370 0.008633 Mn\n0.003167 0.489505 0.991220 Mn\n0.499893 0.750008 0.999988 Co\n0.000101 0.749986 0.499987 Co\n0.999235 0.172522 0.121718 O\n0.493950 0.172473 0.621806 O\n0.506293 0.327562 0.378224 O\n0.000442 0.327466 0.878228 O\n0.496480 0.446157 0.105149 O\n0.001962 0.445975 0.605227 O\n0.998520 0.053977 0.394862 O\n0.502917 0.053850 0.894850 O\n0.018995 0.682976 0.110661 O\n0.521744 0.683022 0.610930 O\n0.478419 0.816963 0.389073 O\n0.980771 0.817056 0.889312 O\n0.486738 0.940520 0.114765 O\n0.982698 0.940445 0.614583 O\n0.017661 0.559509 0.385486 O\n0.512760 0.559494 0.885227 O\n",
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"spacegroup": 2
},
{
"id": "mp-1033562",
"created_at": "2022-09-04T14:43:20.976742Z",
"structure_string": "Na1 Hf1 Mg6 O7\n1.0\n8.814005 0.000000 0.000000\n0.000000 4.352384 0.000000\n0.000000 0.000000 4.352384\nNa Hf Mg O\n1 1 6 7\ndirect\n0.001397 0.000000 0.000000 Na\n0.000809 0.500000 0.500000 Hf\n0.502269 0.000000 0.000000 Mg\n0.500746 0.500000 0.500000 Mg\n0.259827 -0.000000 0.500000 Mg\n0.743486 0.000000 0.500000 Mg\n0.259827 0.500000 -0.000000 Mg\n0.743486 0.500000 0.000000 Mg\n0.734801 0.000000 0.000000 O\n0.256061 0.500000 0.500000 O\n0.747165 0.500000 0.500000 O\n0.997890 0.000000 0.500000 O\n0.502172 -0.000000 0.500000 O\n0.997890 0.500000 0.000000 O\n0.502172 0.500000 0.000000 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.567968560598349,
"density_atomic": 0.08983872015249109,
"volume": 166.96586922141358,
"volume_molar": 6.7032797771140284,
"formula_full": "Na1 Hf1 Mg6 O7",
"formula_reduced": "NaHfMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -94.44080387,
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"updated_at": "2021-11-28T01:36:12.791000Z",
"spacegroup": 99
},
{
"id": "mp-1218899",
"created_at": "2022-09-04T14:43:20.978310Z",
"structure_string": "Sr10 P6 Cl1 O24 F1\n1.0\n4.970562 -8.609267 0.000000\n4.970562 8.609267 0.000000\n0.000000 0.000000 7.333679\nSr P Cl O F\n10 6 1 24 1\ndirect\n0.000000 0.000000 0.502408 Sr\n0.333333 0.666667 0.001000 Sr\n0.333333 0.666667 0.501092 Sr\n0.000000 0.000000 0.996541 Sr\n0.922553 0.325819 0.251241 Sr\n0.403266 0.077447 0.251241 Sr\n0.674181 0.596734 0.251241 Sr\n0.427510 0.339331 0.751801 Sr\n0.911821 0.572490 0.751801 Sr\n0.660669 0.088179 0.751801 Sr\n0.638416 0.934165 0.249513 P\n0.295748 0.361584 0.249513 P\n0.065835 0.704252 0.249513 P\n0.694321 0.734636 0.749134 P\n0.040315 0.305679 0.749134 P\n0.265364 0.959685 0.749134 P\n0.666667 0.333333 0.083588 Cl\n0.816748 0.996571 0.249697 O\n0.179823 0.183252 0.249697 O\n0.003429 0.820177 0.249697 O\n0.516056 0.669508 0.749325 O\n0.153452 0.483944 0.749325 O\n0.330492 0.846548 0.749325 O\n0.590381 0.995548 0.418699 O\n0.405168 0.409619 0.418699 O\n0.004452 0.594832 0.418699 O\n0.745181 0.679084 0.920807 O\n0.933903 0.254819 0.920807 O\n0.320916 0.066097 0.920807 O\n0.744629 0.677194 0.578529 O\n0.932565 0.255371 0.578529 O\n0.322806 0.067435 0.578529 O\n0.585353 0.983133 0.075499 O\n0.397779 0.414647 0.075499 O\n0.016867 0.602221 0.075499 O\n0.547111 0.752235 0.255324 O\n0.205124 0.452889 0.255324 O\n0.247765 0.794876 0.255324 O\n0.784698 0.916386 0.748052 O\n0.131689 0.215302 0.748052 O\n0.083614 0.868311 0.748052 O\n0.666667 0.333333 0.669521 F\n",
"nsites": 42,
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"elements": [
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"P",
"Cl",
"O",
"F"
],
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"density": 3.969681113510952,
"density_atomic": 0.06691534568899152,
"volume": 627.6587166598106,
"volume_molar": 8.99964081182461,
"formula_full": "Sr10 P6 Cl1 O24 F1",
"formula_reduced": "Sr10P6ClO24F",
"formula_anonymous": "ABC6D10E24",
"energy": -313.50216562,
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"updated_at": "2021-11-28T01:36:03.801000Z",
"spacegroup": 143
},
{
"id": "mp-1214603",
"created_at": "2022-09-04T14:43:20.981001Z",
"structure_string": "Ba3 Cd1 Ge2 O8\n1.0\n-2.967312 -5.139536 0.000000\n-2.967312 5.139536 0.000000\n0.000000 0.000000 -7.628796\nBa Cd Ge O\n3 1 2 8\ndirect\n0.666667 0.333333 0.335991 Ba\n0.333333 0.666667 0.664009 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Cd\n0.666667 0.333333 0.783976 Ge\n0.333333 0.666667 0.216024 Ge\n0.666667 0.333333 0.011364 O\n0.333333 0.666667 0.988636 O\n0.827567 0.655134 0.694478 O\n0.172433 0.344866 0.305522 O\n0.827567 0.172433 0.694478 O\n0.172433 0.827567 0.305522 O\n0.344866 0.172433 0.694478 O\n0.655134 0.827567 0.305522 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cd",
"Ge",
"O"
],
"chemical_system": "Ba-Cd-Ge-O",
"density": 5.692430134704859,
"density_atomic": 0.060166522792095625,
"volume": 232.6875370274722,
"volume_molar": 10.009122150551068,
"formula_full": "Ba3 Cd1 Ge2 O8",
"formula_reduced": "Ba3Cd(GeO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -91.45846398,
"energy_per_atom": -6.532747427142858,
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"updated_at": "2021-11-28T01:36:15.088000Z",
"spacegroup": 164
},
{
"id": "mp-1517363",
"created_at": "2022-09-04T14:43:20.984994Z",
"structure_string": "Na1 Sr1 Ca1 Mn1 O6\n1.0\n-0.000000 -4.122374 -4.122374\n4.122374 0.000000 -4.122374\n4.122374 -4.122374 -0.000000\nNa Sr Ca Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.728157 0.271843 0.271843 O\n0.271843 0.728157 0.728157 O\n0.728157 0.271843 0.728157 O\n0.271843 0.728157 0.271843 O\n0.728157 0.728157 0.271843 O\n0.271843 0.271843 0.728157 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07137199449207837,
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"volume_molar": 8.437680357480273,
"formula_full": "Na1 Sr1 Ca1 Mn1 O6",
"formula_reduced": "NaSrCaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -64.05733207,
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"updated_at": "2021-11-28T01:36:10.728000Z",
"spacegroup": 216
},
{
"id": "mp-1192445",
"created_at": "2022-09-04T14:43:20.986960Z",
"structure_string": "Yb4 Er8 Se16\n1.0\n4.015596 0.000000 0.000000\n0.000000 13.427228 0.000000\n0.000000 0.000000 13.717430\nYb Er Se\n4 8 16\ndirect\n0.250000 0.370844 0.581921 Yb\n0.250000 0.870844 0.918079 Yb\n0.750000 0.629156 0.418079 Yb\n0.750000 0.129156 0.081921 Yb\n0.250000 0.108076 0.417715 Er\n0.250000 0.608076 0.082285 Er\n0.750000 0.891924 0.582285 Er\n0.750000 0.391924 0.917715 Er\n0.250000 0.148301 0.795739 Er\n0.250000 0.648301 0.704261 Er\n0.750000 0.851699 0.204261 Er\n0.750000 0.351699 0.295739 Er\n0.250000 0.214303 0.235677 Se\n0.250000 0.714303 0.264323 Se\n0.750000 0.785697 0.764323 Se\n0.750000 0.285697 0.735677 Se\n0.250000 0.255699 0.974626 Se\n0.250000 0.755699 0.525374 Se\n0.750000 0.744301 0.025374 Se\n0.750000 0.244301 0.474626 Se\n0.250000 0.469878 0.382277 Se\n0.250000 0.969878 0.117723 Se\n0.750000 0.530122 0.617723 Se\n0.750000 0.030122 0.882277 Se\n0.250000 0.034803 0.617978 Se\n0.250000 0.534803 0.882022 Se\n0.750000 0.965197 0.382022 Se\n0.750000 0.465197 0.117978 Se\n",
"nsites": 28,
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"elements": [
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],
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"density": 7.394516246466183,
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"formula_full": "Yb4 Er8 Se16",
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"spacegroup": 62
},
{
"id": "mp-779525",
"created_at": "2022-09-04T14:43:20.991407Z",
"structure_string": "Li6 Sb6 P16 O58\n1.0\n4.921056 8.491408 0.000000\n-4.921056 8.491408 0.000000\n0.000000 0.069556 14.349166\nLi Sb P O\n6 6 16 58\ndirect\n0.052816 0.965288 0.496524 Li\n0.965288 0.052816 0.996524 Li\n0.324623 0.903627 0.051233 Li\n0.903627 0.324623 0.551233 Li\n0.773859 0.898096 0.551811 Li\n0.898096 0.773859 0.051811 Li\n0.436405 0.561557 0.749403 Sb\n0.561557 0.436405 0.249403 Sb\n0.434061 0.001860 0.253402 Sb\n0.561284 0.003972 0.749370 Sb\n0.001860 0.434061 0.753402 Sb\n0.003972 0.561284 0.249370 Sb\n0.304840 0.776203 0.345844 P\n0.309911 0.913071 0.842480 P\n0.776203 0.304840 0.845844 P\n0.666012 0.669245 0.128124 P\n0.669245 0.666012 0.628124 P\n0.913071 0.309911 0.342480 P\n0.083466 0.219916 0.157128 P\n0.776324 0.912136 0.344513 P\n0.219916 0.083466 0.657128 P\n0.912136 0.776324 0.844513 P\n0.085194 0.693800 0.661112 P\n0.333308 0.333711 0.872200 P\n0.333711 0.333308 0.372200 P\n0.223818 0.696256 0.157957 P\n0.693800 0.085194 0.161112 P\n0.696256 0.223818 0.657957 P\n0.206282 0.788195 0.252786 O\n0.213181 0.795162 0.077149 O\n0.336351 0.744117 0.833823 O\n0.204334 0.010330 0.755127 O\n0.199709 0.003039 0.576674 O\n0.336201 0.917173 0.338951 O\n0.465101 0.619890 0.336618 O\n0.519201 0.677628 0.675061 O\n0.619890 0.465101 0.836618 O\n0.795162 0.213181 0.577149 O\n0.788195 0.206282 0.752786 O\n0.744117 0.336351 0.333823 O\n0.510608 0.813415 0.169881 O\n0.473159 0.903982 0.831762 O\n0.677628 0.519201 0.175061 O\n0.661980 0.677374 0.025171 O\n0.677374 0.661980 0.525171 O\n0.813415 0.510608 0.669881 O\n0.623682 0.900867 0.333408 O\n0.680121 0.813114 0.666359 O\n0.917173 0.336201 0.838951 O\n0.010330 0.204334 0.255127 O\n0.003039 0.199709 0.076674 O\n0.985217 0.228399 0.431226 O\n0.903982 0.473159 0.331762 O\n0.813114 0.680121 0.166359 O\n0.079522 0.258365 0.660048 O\n0.900867 0.623682 0.833408 O\n0.743604 0.919405 0.834235 O\n0.228399 0.985217 0.931226 O\n0.796239 0.992551 0.082286 O\n0.784540 0.012132 0.258424 O\n0.258365 0.079522 0.160048 O\n0.087440 0.377318 0.162461 O\n0.919405 0.743604 0.334235 O\n0.194474 0.316388 0.827194 O\n0.087065 0.534092 0.667110 O\n0.992551 0.796239 0.582286 O\n0.982231 0.785811 0.933809 O\n0.012132 0.784540 0.758424 O\n0.081449 0.664479 0.157292 O\n0.316388 0.194474 0.327194 O\n0.377318 0.087440 0.662461 O\n0.193912 0.487798 0.326046 O\n0.332738 0.333255 0.974591 O\n0.333255 0.332738 0.474591 O\n0.317699 0.488034 0.826175 O\n0.534092 0.087065 0.167110 O\n0.487798 0.193912 0.826046 O\n0.257135 0.660587 0.660092 O\n0.208168 0.792024 0.427999 O\n0.377285 0.533667 0.163885 O\n0.488034 0.317699 0.326175 O\n0.533667 0.377285 0.663885 O\n0.664479 0.081449 0.657292 O\n0.785811 0.982231 0.433809 O\n0.660587 0.257135 0.160092 O\n0.792024 0.208168 0.927999 O\n",
"nsites": 86,
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"elements": [
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],
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"density_atomic": 0.07171397244038773,
"volume": 1199.208425826467,
"volume_molar": 8.3974441173314,
"formula_full": "Li6 Sb6 P16 O58",
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"spacegroup": 9
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{
"id": "mp-18071",
"created_at": "2022-09-04T14:43:20.999335Z",
"structure_string": "Ce6 Si2 Ag2 Se14\n1.0\n5.396164 -9.346430 0.000000\n5.396164 9.346430 0.000000\n0.000000 0.000000 6.065071\nCe Si Ag Se\n6 2 2 14\ndirect\n0.125558 0.356900 0.740076 Ce\n0.768658 0.125558 0.240076 Ce\n0.356900 0.231342 0.240076 Ce\n0.643100 0.768658 0.740076 Ce\n0.231342 0.874442 0.740076 Ce\n0.874442 0.643100 0.240076 Ce\n0.333333 0.666667 0.330951 Si\n0.666667 0.333333 0.830951 Si\n0.000000 0.000000 0.184995 Ag\n0.000000 0.000000 0.684995 Ag\n0.522349 0.108593 0.980086 Se\n0.477651 0.891407 0.480086 Se\n0.108593 0.586245 0.480086 Se\n0.586245 0.477651 0.980086 Se\n0.093969 0.269569 0.226714 Se\n0.824400 0.093969 0.726714 Se\n0.413755 0.522349 0.480086 Se\n0.891407 0.413755 0.980086 Se\n0.333333 0.666667 0.956137 Se\n0.666667 0.333333 0.456137 Se\n0.906031 0.730431 0.726714 Se\n0.175600 0.906031 0.226714 Se\n0.730431 0.824400 0.226714 Se\n0.269569 0.175600 0.726714 Se\n",
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