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{
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{
"id": "mp-727147",
"created_at": "2022-09-04T14:47:09.070565Z",
"structure_string": "Li4 Co4 P8 O28\n1.0\n6.236040 0.000000 0.000000\n-2.592876 -8.671541 0.000000\n0.827459 4.366440 -9.340465\nLi Co P O\n4 4 8 28\ndirect\n0.535150 0.534337 0.981705 Li\n0.358000 0.160762 0.382165 Li\n0.025042 0.196608 0.488502 Li\n0.934566 0.789453 0.527349 Li\n0.709627 0.655008 0.222300 Co\n0.626819 0.988664 0.246100 Co\n0.292826 0.348803 0.773706 Co\n0.373015 0.017437 0.746459 Co\n0.299376 0.735953 0.035912 P\n0.415736 0.624899 0.533423 P\n0.704105 0.268736 0.956504 P\n0.892842 0.156804 0.702271 P\n0.103862 0.609496 0.788157 P\n0.906333 0.391321 0.207418 P\n0.107048 0.845058 0.292403 P\n0.578893 0.382366 0.459708 P\n0.635726 0.279492 0.426780 O\n0.316515 0.714090 0.811247 O\n0.622975 0.767755 0.447318 O\n0.560627 0.680894 0.304196 O\n0.313715 0.041751 0.205462 O\n0.055014 0.033726 0.718526 O\n0.437574 0.327368 0.688257 O\n0.154692 0.376557 0.846959 O\n0.944594 0.974984 0.270782 O\n0.028835 0.181543 0.354374 O\n0.372485 0.238811 0.545632 O\n0.996518 0.322585 0.708129 O\n0.934375 0.464611 0.903760 O\n0.065868 0.545658 0.085354 O\n0.352903 0.735985 0.559444 O\n0.688853 0.287313 0.186437 O\n0.206919 0.617636 0.458153 O\n0.607549 0.239210 0.046436 O\n0.000334 0.671404 0.291313 O\n0.751938 0.012622 0.037675 O\n0.429235 0.563163 0.181478 O\n0.999341 0.819554 0.637548 O\n0.686625 0.957289 0.789937 O\n0.572496 0.431089 0.814032 O\n0.789681 0.382333 0.536561 O\n0.856154 0.612639 0.158195 O\n0.256903 0.988271 0.959410 O\n0.398685 0.769330 0.945658 O\n",
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{
"id": "mp-23704",
"created_at": "2022-09-04T14:47:09.070244Z",
"structure_string": "Na2 Al2 H8\n1.0\n-2.492059 2.492059 5.545934\n2.492059 -2.492059 5.545934\n2.492059 2.492059 -5.545934\nNa Al H\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.723492 0.816802 0.378395 H\n0.566802 0.688407 0.593310 H\n0.095097 0.973492 0.406690 H\n0.438407 0.345097 0.621605 H\n0.311593 0.904903 0.878395 H\n0.654903 0.276508 0.093310 H\n0.183198 0.561593 0.906690 H\n0.026508 0.433198 0.121605 H\n",
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"volume": 137.76894365699877,
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"formula_full": "Na2 Al2 H8",
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"spacegroup": 88
},
{
"id": "mp-1210273",
"created_at": "2022-09-04T14:47:09.065231Z",
"structure_string": "Pu8 Rh2\n1.0\n0.000000 5.172878 5.172878\n5.172878 0.000000 5.172878\n5.172878 5.172878 0.000000\nPu Rh\n8 2\ndirect\n0.393391 0.393391 0.393391 Pu\n0.393391 0.393391 0.819827 Pu\n0.393391 0.819827 0.393391 Pu\n0.856609 0.856609 0.430173 Pu\n0.856609 0.856609 0.856609 Pu\n0.819827 0.393391 0.393391 Pu\n0.856609 0.430173 0.856609 Pu\n0.430173 0.856609 0.856609 Pu\n0.000000 0.000000 0.000000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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"elements": [
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"formula_full": "Pu8 Rh2",
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{
"id": "mp-1186550",
"created_at": "2022-09-04T14:47:09.059924Z",
"structure_string": "Pm1 Cd1 Cu2\n1.0\n0.000000 3.386874 3.386874\n3.386874 0.000000 3.386874\n3.386874 3.386874 0.000000\nPm Cd Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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"formula_full": "Pm1 Cd1 Cu2",
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"updated_at": "2021-11-28T01:37:53.712000Z",
"spacegroup": 225
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{
"id": "mp-1215358",
"created_at": "2022-09-04T14:47:09.059128Z",
"structure_string": "Zr4 Mo1 C5\n1.0\n13.416791 -1.644878 0.000000\n13.416791 1.644878 0.000000\n13.215132 0.000000 2.841866\nZr Mo C\n4 1 5\ndirect\n0.102546 0.102546 0.102546 Zr\n0.700784 0.700784 0.700784 Zr\n0.299216 0.299216 0.299216 Zr\n0.897454 0.897454 0.897454 Zr\n0.500000 0.500000 0.500000 Mo\n0.598205 0.598205 0.598205 C\n0.000000 0.000000 0.000000 C\n0.401795 0.401795 0.401795 C\n0.196182 0.196182 0.196182 C\n0.803818 0.803818 0.803818 C\n",
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"elements": [
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"density_atomic": 0.07972307867326729,
"volume": 125.43419253768978,
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"formula_full": "Zr4 Mo1 C5",
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{
"id": "mp-1233093",
"created_at": "2022-09-04T14:47:09.056424Z",
"structure_string": "Ba6 Mg1 Ir6 O18\n1.0\n5.702472 -0.025664 -0.043396\n-2.859465 5.253367 0.296736\n0.073622 1.132009 15.003858\nBa Mg Ir O\n6 1 6 18\ndirect\n0.006330 0.993913 0.750404 Ba\n0.052822 0.153907 0.279352 Ba\n0.310807 0.618632 0.899606 Ba\n0.349612 0.688558 0.590310 Ba\n0.618791 0.224163 0.057579 Ba\n0.701826 0.420266 0.423841 Ba\n0.853173 0.715073 0.171258 Mg\n0.949038 0.897415 0.992778 Ir\n0.025922 0.051940 0.504786 Ir\n0.341221 0.690387 0.160906 Ir\n0.375698 0.764566 0.349222 Ir\n0.652783 0.305115 0.837548 Ir\n0.672628 0.341554 0.653041 Ir\n0.223407 0.422305 0.441320 O\n0.589390 0.670707 0.069136 O\n0.829714 0.680695 0.565810 O\n0.318072 0.065296 0.923005 O\n0.061340 0.660326 0.071957 O\n0.160738 0.910206 0.408355 O\n0.871208 0.158764 0.912012 O\n0.888202 0.185442 0.599511 O\n0.690238 0.971491 0.429390 O\n0.044448 0.087998 0.101118 O\n0.356381 0.131952 0.576930 O\n0.800616 0.633101 0.899354 O\n0.495670 0.458388 0.742002 O\n0.551354 0.618436 0.265229 O\n0.525710 0.034732 0.752223 O\n0.963241 0.490383 0.743302 O\n0.497003 0.013286 0.238697 O\n0.055950 0.607672 0.264126 O\n",
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"formula_full": "Ba6 Mg1 Ir6 O18",
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{
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"created_at": "2022-09-04T14:47:09.053059Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n1.616456 -2.799784 0.000000\n1.616456 2.799784 0.000000\n0.000000 0.000000 30.202891\nMo W Se S\n2 1 2 4\ndirect\n0.000000 0.000000 0.112862 Mo\n0.333333 0.666667 0.348244 Mo\n0.000000 0.000000 0.579878 W\n0.333333 0.666667 0.056274 Se\n0.333333 0.666667 0.169361 Se\n0.000000 0.000000 0.399621 S\n0.333333 0.666667 0.528287 S\n0.333333 0.666667 0.631456 S\n0.000000 0.000000 0.296858 S\n",
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{
"id": "mp-686057",
"created_at": "2022-09-04T14:47:09.041245Z",
"structure_string": "Li8 Nb8 O24\n1.0\n5.231451 0.000000 0.000000\n-2.608144 -4.934700 0.000000\n-2.610999 0.569581 -17.253446\nLi Nb O\n8 8 24\ndirect\n0.336182 0.616057 0.058307 Li\n0.942112 0.558861 0.324418 Li\n0.082200 0.983190 0.180742 Li\n0.441512 0.308897 0.572356 Li\n0.690138 0.934809 0.447845 Li\n0.941177 0.059006 0.823047 Li\n0.190093 0.684061 0.697638 Li\n0.687221 0.425753 0.947987 Li\n0.021317 0.030832 0.003824 Nb\n0.521455 0.783425 0.254943 Nb\n0.761134 0.397193 0.131576 Nb\n0.023209 0.542885 0.503442 Nb\n0.274345 0.168444 0.377986 Nb\n0.522083 0.291776 0.753047 Nb\n0.773435 0.917846 0.628363 Nb\n0.271199 0.664771 0.877589 Nb\n0.496832 0.058732 0.186221 O\n0.434349 0.224144 0.030526 O\n0.943431 0.158043 0.093574 O\n0.569676 0.598658 0.156168 O\n0.062372 0.540735 0.218467 O\n0.992318 0.802773 0.434353 O\n0.990967 0.677825 0.060691 O\n0.937276 0.953470 0.281383 O\n0.426076 0.894216 0.343972 O\n0.048642 0.330070 0.405783 O\n0.562277 0.265967 0.468567 O\n0.492129 0.552934 0.684238 O\n0.500971 0.436675 0.311421 O\n0.437192 0.705717 0.530963 O\n0.922643 0.641617 0.593691 O\n0.548369 0.080752 0.655551 O\n0.061898 0.016152 0.718497 O\n0.993300 0.302556 0.935966 O\n0.995215 0.177392 0.559126 O\n0.937068 0.452416 0.780643 O\n0.421397 0.388922 0.843407 O\n0.047342 0.829240 0.905231 O\n0.556595 0.761767 0.967925 O\n0.494451 0.926021 0.809127 O\n",
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{
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"created_at": "2022-09-04T14:47:09.038606Z",
"structure_string": "Sr3 La1 Co2 O8\n1.0\n2.714881 -6.334381 0.000000\n2.714881 6.334381 0.000000\n0.000000 0.000000 5.378826\nSr La Co O\n3 1 2 8\ndirect\n0.644369 0.355631 0.000000 Sr\n0.357645 0.642355 0.000000 Sr\n0.856054 0.143946 0.500000 Sr\n0.142594 0.857406 0.500000 La\n0.497608 0.502392 0.500000 Co\n0.997822 0.002178 0.000000 Co\n0.841965 0.158035 0.000000 O\n0.329188 0.670812 0.500000 O\n0.662235 0.337765 0.500000 O\n0.159574 0.840426 0.000000 O\n0.761060 0.755587 0.749238 O\n0.244413 0.238940 0.250762 O\n0.244413 0.238940 0.749238 O\n0.761060 0.755587 0.250762 O\n",
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{
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"structure_string": "Mg14 Ti1 Ni1\n1.0\n6.287714 0.064687 0.000000\n-3.087837 5.348289 0.000000\n0.000000 0.000000 9.971273\nMg Ti Ni\n14 1 1\ndirect\n0.166939 0.333469 0.625000 Mg\n0.170439 0.835219 0.625000 Mg\n0.661043 0.338849 0.125000 Mg\n0.663936 0.329588 0.625000 Mg\n0.661043 0.822193 0.125000 Mg\n0.663936 0.834347 0.625000 Mg\n0.327613 0.166744 0.358812 Mg\n0.327613 0.166744 0.891188 Mg\n0.327613 0.660870 0.358812 Mg\n0.327613 0.660870 0.891188 Mg\n0.849660 0.174830 0.357703 Mg\n0.849660 0.174830 0.892297 Mg\n0.840478 0.670239 0.375609 Mg\n0.840478 0.670239 0.874391 Mg\n0.149967 0.824983 0.125000 Ti\n0.171970 0.335984 0.125000 Ni\n",
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{
"id": "mp-1075638",
"created_at": "2022-09-04T14:47:09.033264Z",
"structure_string": "Mg10 Si18\n1.0\n-7.390444 0.000000 0.000000\n3.680469 6.496417 0.000000\n-0.821008 -1.567928 -10.291056\nMg Si\n10 18\ndirect\n0.501557 0.483312 0.725351 Mg\n0.791305 0.947640 0.354112 Mg\n0.589354 0.182485 0.520837 Mg\n0.275157 0.753234 0.391105 Mg\n0.892033 0.665042 0.572113 Mg\n0.103831 0.367234 0.513496 Mg\n0.576961 0.586356 0.110001 Mg\n0.133259 0.324708 0.914861 Mg\n0.238870 0.045468 0.074280 Mg\n0.530682 0.885897 0.910709 Mg\n0.155541 0.335503 0.226272 Si\n0.965897 0.605473 0.971995 Si\n0.239513 0.117784 0.348341 Si\n0.848396 0.055438 0.685642 Si\n0.524218 0.043844 0.237262 Si\n0.232106 0.959409 0.780327 Si\n0.729126 0.289969 0.083968 Si\n0.227647 0.632278 0.733144 Si\n0.968972 0.717521 0.235313 Si\n0.176969 0.077984 0.592772 Si\n0.888093 0.852943 0.871357 Si\n0.855616 0.043635 0.087401 Si\n0.544510 0.519447 0.391004 Si\n0.830259 0.380414 0.749460 Si\n0.521147 0.254598 0.897249 Si\n0.259332 0.685926 0.112634 Si\n0.530162 0.779247 0.571998 Si\n0.869383 0.406981 0.336763 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.515869860785677,
"density_atomic": 0.05667005904981319,
"volume": 494.08806818761025,
"volume_molar": 10.626671051650954,
"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -107.94929377,
"energy_per_atom": -3.8553319203571426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.22729377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.668000Z",
"spacegroup": 1
},
{
"id": "mp-1184144",
"created_at": "2022-09-04T14:47:09.031116Z",
"structure_string": "Er2 Ru1 Pt1\n1.0\n0.000000 3.418255 3.418255\n3.418255 0.000000 3.418255\n3.418255 3.418255 0.000000\nEr Ru Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Ru",
"Pt"
],
"chemical_system": "Er-Pt-Ru",
"density": 13.110198840505227,
"density_atomic": 0.05007450011187762,
"volume": 79.88097716528586,
"volume_molar": 12.02636221339243,
"formula_full": "Er2 Ru1 Pt1",
"formula_reduced": "Er2RuPt",
"formula_anonymous": "ABC2",
"energy": -27.86970374,
"energy_per_atom": -6.967425935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.86970374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.265000Z",
"spacegroup": 225
}
]
}