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{
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{
"id": "mp-1184357",
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"structure_string": "Eu1 Ag3\n1.0\n-2.506417 2.506417 3.725967\n2.506417 -2.506417 3.725967\n2.506417 2.506417 -3.725967\nEu Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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{
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"structure_string": "Ac16 S24\n1.0\n-4.538373 4.538373 13.536300\n4.538373 -4.538373 13.536300\n4.538373 4.538373 -13.536300\nAc S\n16 24\ndirect\n0.854786 0.952212 0.383585 Ac\n0.164409 0.164409 0.000000 Ac\n0.875000 0.504301 0.129301 Ac\n0.181372 0.297788 0.402573 Ac\n0.585591 0.085591 0.500000 Ac\n0.895214 0.778799 0.597427 Ac\n0.375000 0.745699 0.870699 Ac\n0.221201 0.818628 0.116415 Ac\n0.914409 0.414409 0.500000 Ac\n0.495699 0.625000 0.370699 Ac\n0.702212 0.104786 0.883585 Ac\n0.254301 0.125000 0.629301 Ac\n0.835591 0.835591 0.000000 Ac\n0.528799 0.145214 0.097427 Ac\n0.047788 0.431372 0.902573 Ac\n0.568628 0.471201 0.616415 Ac\n0.506568 0.112282 0.252785 S\n0.071110 0.827031 0.609537 S\n0.859496 0.253782 0.747215 S\n0.890504 0.137718 0.894286 S\n0.243432 0.996218 0.105714 S\n0.217494 0.461573 0.390463 S\n0.852379 0.434978 0.253765 S\n0.532506 0.422969 0.744079 S\n0.401386 0.147621 0.582599 S\n0.181213 0.598614 0.746235 S\n0.678890 0.788427 0.255921 S\n0.211573 0.467494 0.890463 S\n0.577031 0.321110 0.109537 S\n0.565022 0.818787 0.417401 S\n0.172969 0.782506 0.244079 S\n0.862282 0.756568 0.752785 S\n0.746218 0.493432 0.605714 S\n0.538427 0.928890 0.755921 S\n0.003782 0.109496 0.247215 S\n0.568787 0.815022 0.917401 S\n0.897621 0.651386 0.082599 S\n0.887718 0.140504 0.394286 S\n0.184978 0.102379 0.753765 S\n0.348614 0.431213 0.246235 S\n",
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"formula_full": "Ac16 S24",
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},
{
"id": "mp-1073316",
"created_at": "2022-09-04T14:47:04.917584Z",
"structure_string": "Mg4 Si8\n1.0\n5.470236 -0.008575 -1.341697\n-1.231525 3.526435 0.540249\n-0.053920 0.042460 11.741125\nMg Si\n4 8\ndirect\n0.764259 0.625501 0.138638 Mg\n0.255774 0.327760 0.870995 Mg\n0.801390 0.697090 0.659346 Mg\n0.140641 0.217794 0.319756 Mg\n0.644535 0.055216 0.817547 Si\n0.406453 0.921491 0.184589 Si\n0.562926 0.887868 0.401270 Si\n0.298460 0.120537 0.659005 Si\n0.163685 0.343033 0.089625 Si\n0.863712 0.610740 0.923452 Si\n0.260091 0.665770 0.530505 Si\n0.838145 0.527120 0.405403 Si\n",
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"volume": 226.05718843754138,
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"formula_full": "Mg4 Si8",
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"spacegroup": 1
},
{
"id": "mp-1210665",
"created_at": "2022-09-04T14:47:04.766908Z",
"structure_string": "Lu10 Ru4\n1.0\n0.000000 6.174692 0.000000\n-0.018171 0.000000 7.187174\n7.633878 -3.087346 -0.992699\nLu Ru\n10 4\ndirect\n0.520451 0.083412 0.811891 Lu\n0.479549 0.916588 0.188109 Lu\n0.708560 0.416588 0.188109 Lu\n0.291440 0.583412 0.811891 Lu\n0.302331 0.312280 0.433314 Lu\n0.697669 0.687720 0.566686 Lu\n0.869018 0.187720 0.566686 Lu\n0.130982 0.812280 0.433314 Lu\n0.080470 0.250000 0.000000 Lu\n0.919530 0.750000 0.000000 Lu\n0.321097 0.577700 0.220384 Ru\n0.678903 0.422300 0.779616 Ru\n0.100714 0.922300 0.779616 Ru\n0.899286 0.077700 0.220384 Ru\n",
"nsites": 14,
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"elements": [
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"density": 10.56109254612548,
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"volume": 338.6693286591122,
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"formula_full": "Lu10 Ru4",
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"formula_anonymous": "A2B5",
"energy": -88.35301653,
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{
"id": "mp-1183378",
"created_at": "2022-09-04T14:47:08.515427Z",
"structure_string": "Ba1 Pa3\n1.0\n-2.396989 2.396989 4.831099\n2.396989 -2.396989 4.831099\n2.396989 2.396989 -4.831099\nBa Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250001 0.499999 Pa\n0.250001 0.750000 0.499999 Pa\n0.500000 0.500000 0.000000 Pa\n",
"nsites": 4,
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"density": 12.419855513545604,
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"formula_full": "Ba1 Pa3",
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{
"id": "mp-705430",
"created_at": "2022-09-04T14:47:04.676995Z",
"structure_string": "Mn24 O48\n1.0\n2.924109 -5.064706 0.000000\n2.924109 5.064706 0.000000\n0.000000 0.000000 28.638432\nMn O\n24 48\ndirect\n0.009428 0.504714 0.083092 Mn\n0.495286 0.504714 0.083092 Mn\n0.495286 0.990572 0.083092 Mn\n0.340942 0.170471 0.249314 Mn\n0.829529 0.170471 0.249314 Mn\n0.829529 0.659058 0.249314 Mn\n0.667008 0.833504 0.416362 Mn\n0.000000 0.000000 0.142051 Mn\n0.000000 0.000000 0.332345 Mn\n0.166496 0.833504 0.416362 Mn\n0.000196 0.500098 0.583222 Mn\n0.166496 0.332992 0.416362 Mn\n0.499902 0.500098 0.583222 Mn\n0.333333 0.666667 0.499729 Mn\n0.333484 0.166742 0.749926 Mn\n0.499902 0.999804 0.583222 Mn\n0.666667 0.333333 0.666478 Mn\n0.833258 0.166742 0.749926 Mn\n0.833258 0.666516 0.749926 Mn\n0.666185 0.833092 0.916703 Mn\n0.166908 0.833092 0.916703 Mn\n0.000000 0.000000 0.833235 Mn\n0.166908 0.333815 0.916703 Mn\n0.666667 0.333333 0.977900 Mn\n0.180289 0.360577 0.049472 O\n0.180289 0.819711 0.049472 O\n0.333333 0.666667 0.118715 O\n0.639423 0.819711 0.049472 O\n0.356178 0.178089 0.120333 O\n0.510292 0.020585 0.216327 O\n0.666667 0.333333 0.048616 O\n0.510292 0.489708 0.216327 O\n0.666667 0.333333 0.284515 O\n0.821911 0.178089 0.120333 O\n0.979415 0.489708 0.216327 O\n0.821911 0.643822 0.120333 O\n0.853828 0.707657 0.377350 O\n0.710124 0.855062 0.288322 O\n0.000000 0.000000 0.450463 O\n0.000000 0.000000 0.212579 O\n0.853828 0.146172 0.377350 O\n0.144938 0.855062 0.288322 O\n0.292343 0.146172 0.377350 O\n0.144938 0.289876 0.288322 O\n0.041365 0.520682 0.455695 O\n0.187124 0.374248 0.544242 O\n0.333333 0.666667 0.382415 O\n0.333333 0.666667 0.617292 O\n0.187124 0.812876 0.544242 O\n0.479318 0.520682 0.455695 O\n0.625752 0.812876 0.544242 O\n0.479318 0.958635 0.455695 O\n0.374606 0.187303 0.622475 O\n0.520469 0.040938 0.710937 O\n0.666667 0.333333 0.549248 O\n0.812697 0.187303 0.622475 O\n0.520469 0.479531 0.710937 O\n0.666667 0.333333 0.783990 O\n0.812697 0.625394 0.622475 O\n0.959062 0.479531 0.710937 O\n0.854012 0.708024 0.877612 O\n0.707914 0.853957 0.789175 O\n0.000000 0.000000 0.951244 O\n0.000000 0.000000 0.715949 O\n0.146043 0.853957 0.789175 O\n0.854012 0.145988 0.877612 O\n0.146043 0.292086 0.789175 O\n0.291976 0.145988 0.877612 O\n0.022544 0.511272 0.952258 O\n0.488728 0.511272 0.952258 O\n0.333333 0.666667 0.883120 O\n0.488728 0.977456 0.952258 O\n",
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"formula_full": "Mn24 O48",
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{
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"structure_string": "Si12 O24\n1.0\n9.584321 0.000000 0.000000\n0.000000 9.584321 0.000000\n0.000000 0.000000 9.889348\nSi O\n12 24\ndirect\n0.797593 0.202407 0.750000 Si\n0.202407 0.797593 0.250000 Si\n0.702407 0.702407 0.500000 Si\n0.297593 0.297593 0.000000 Si\n0.877015 0.465272 0.601483 Si\n0.122985 0.534728 0.101483 Si\n0.965272 0.622985 0.351483 Si\n0.034728 0.377015 0.851483 Si\n0.534728 0.122985 0.898517 Si\n0.465272 0.877015 0.398517 Si\n0.622985 0.965272 0.648517 Si\n0.377015 0.034728 0.148517 Si\n0.976182 0.505809 0.472399 O\n0.023818 0.494191 0.972399 O\n0.005809 0.523818 0.222399 O\n0.994191 0.476182 0.722399 O\n0.494191 0.023818 0.027601 O\n0.505809 0.976182 0.527601 O\n0.523818 0.005809 0.777601 O\n0.476182 0.994191 0.277601 O\n0.735236 0.561153 0.587322 O\n0.264764 0.438847 0.087322 O\n0.061153 0.764764 0.337322 O\n0.938847 0.235236 0.837322 O\n0.438847 0.264764 0.912678 O\n0.561153 0.735236 0.412678 O\n0.764764 0.061153 0.662678 O\n0.235236 0.938847 0.162678 O\n0.800751 0.314385 0.624461 O\n0.199249 0.685615 0.124461 O\n0.814385 0.699249 0.374461 O\n0.185615 0.300751 0.874461 O\n0.685615 0.199249 0.875539 O\n0.314385 0.800751 0.375539 O\n0.699249 0.814385 0.625539 O\n0.300751 0.185615 0.125539 O\n",
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{
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"structure_string": "V4 O8\n1.0\n-0.343636 5.639377 -0.058645\n2.746994 2.303018 4.401758\n5.597647 -0.773444 0.058093\nV O\n4 8\ndirect\n0.000007 0.000001 0.999979 V\n0.499984 0.500017 0.999989 V\n0.176083 0.249999 0.426073 V\n0.823925 0.750010 0.573927 V\n0.730465 0.469586 0.764482 O\n0.265940 0.970087 0.799451 O\n0.734070 0.029907 0.200559 O\n0.269538 0.530410 0.235533 O\n0.181982 0.535929 0.717523 O\n0.753430 0.964051 0.717943 O\n0.246576 0.035933 0.282058 O\n0.818000 0.464070 0.282484 O\n",
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{
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"structure_string": "Mg4 Si8\n1.0\n1.784185 5.033247 0.000000\n-1.784185 5.033247 0.000000\n0.000000 2.862441 11.447965\nMg Si\n4 8\ndirect\n0.846839 0.846839 0.127108 Mg\n0.512366 0.512366 0.935936 Mg\n0.783950 0.783950 0.576426 Mg\n0.211197 0.211197 0.352453 Mg\n0.802825 0.802825 0.889614 Si\n0.182513 0.182513 0.032775 Si\n0.939138 0.939138 0.326748 Si\n0.057410 0.057410 0.608094 Si\n0.552033 0.552033 0.182338 Si\n0.180005 0.180005 0.775303 Si\n0.427413 0.427413 0.731972 Si\n0.497907 0.497907 0.461242 Si\n",
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{
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"structure_string": "Al2 Sn1\n1.0\n0.000000 3.353870 3.353870\n3.353870 0.000000 3.353870\n3.353870 3.353870 0.000000\nAl Sn\n2 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-1183234",
"created_at": "2022-09-04T14:47:08.778279Z",
"structure_string": "Ac1 Se3\n1.0\n-2.175476 2.175476 5.434144\n2.175476 -2.175476 5.434144\n2.175476 2.175476 -5.434144\nAc Se\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ac",
"Se"
],
"chemical_system": "Ac-Se",
"density": 7.487813502825031,
"density_atomic": 0.03888304467898945,
"volume": 102.87260251925206,
"volume_molar": 15.487832317961663,
"formula_full": "Ac1 Se3",
"formula_reduced": "AcSe3",
"formula_anonymous": "AB3",
"energy": -20.21366468,
"energy_per_atom": -5.05341617,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.79766468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.534000Z",
"spacegroup": 139
},
{
"id": "mp-569376",
"created_at": "2022-09-04T14:47:12.757352Z",
"structure_string": "Fe1 B2\n1.0\n1.509599 -2.614702 0.000000\n1.509599 2.614702 0.000000\n0.000000 0.000000 2.763627\nFe B\n1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Fe",
"B"
],
"chemical_system": "B-Fe",
"density": 5.896205533213424,
"density_atomic": 0.13750802154403613,
"volume": 21.816909052387665,
"volume_molar": 4.379483242053224,
"formula_full": "Fe1 B2",
"formula_reduced": "FeB2",
"formula_anonymous": "AB2",
"energy": -21.98317588,
"energy_per_atom": -7.327725293333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.98317588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7512275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.230000Z",
"spacegroup": 191
}
]
}