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{
"id": "mp-1097350",
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"structure_string": "Ta1 Al1 Tc2\n1.0\n-4.751727 5.429262 7.677155\n4.751727 -5.429262 7.677155\n4.751727 5.429262 -7.677155\nTa Al Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Al\n0.000000 0.263839 0.263839 Tc\n0.000000 0.736161 0.736161 Tc\n",
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{
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"structure_string": "Sm8 Mg4 Se16\n1.0\n8.297797 0.000000 0.000000\n0.000000 7.768639 0.000000\n0.000000 0.000000 12.291104\nSm Mg Se\n8 4 16\ndirect\n0.053084 0.750000 0.313427 Sm\n0.946916 0.250000 0.686573 Sm\n0.446916 0.250000 0.813427 Sm\n0.553084 0.750000 0.186573 Sm\n0.061273 0.250000 0.027454 Sm\n0.938727 0.750000 0.972546 Sm\n0.438727 0.750000 0.527454 Sm\n0.561273 0.250000 0.472546 Sm\n0.179424 0.250000 0.409416 Mg\n0.820576 0.750000 0.590584 Mg\n0.320576 0.750000 0.909416 Mg\n0.679424 0.250000 0.090584 Mg\n0.136331 0.500096 0.843644 Se\n0.863669 0.499904 0.156356 Se\n0.363669 0.499904 0.343644 Se\n0.636331 0.500096 0.656356 Se\n0.636331 0.999904 0.656356 Se\n0.363669 0.000096 0.343644 Se\n0.863669 0.000096 0.156356 Se\n0.136331 0.999904 0.843644 Se\n0.891376 0.250000 0.453843 Se\n0.108624 0.750000 0.546157 Se\n0.608624 0.750000 0.953843 Se\n0.391376 0.250000 0.046157 Se\n0.224098 0.750000 0.112260 Se\n0.775902 0.250000 0.887740 Se\n0.275902 0.250000 0.612260 Se\n0.724098 0.750000 0.387740 Se\n",
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"formula_full": "Sm8 Mg4 Se16",
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"updated_at": "2021-11-28T01:36:21.980000Z",
"spacegroup": 62
},
{
"id": "mp-1019515",
"created_at": "2022-09-04T14:40:28.432280Z",
"structure_string": "Ba12 Ga12 N20\n1.0\n4.207369 8.495823 0.000000\n-4.207369 8.495823 0.000000\n0.000000 4.001515 11.083035\nBa Ga N\n12 12 20\ndirect\n0.654727 0.345273 0.250000 Ba\n0.345273 0.654727 0.750000 Ba\n0.161594 0.838406 0.250000 Ba\n0.838406 0.161594 0.750000 Ba\n0.098795 0.278919 0.115377 Ba\n0.721081 0.901205 0.384623 Ba\n0.901205 0.721081 0.884623 Ba\n0.278919 0.098795 0.615377 Ba\n0.581203 0.830056 0.163065 Ba\n0.169944 0.418797 0.336935 Ba\n0.418797 0.169944 0.836935 Ba\n0.830056 0.581203 0.663065 Ba\n0.855585 0.984909 0.057053 Ga\n0.015091 0.144415 0.442947 Ga\n0.144415 0.015091 0.942947 Ga\n0.984909 0.855585 0.557053 Ga\n0.842633 0.352761 0.950454 Ga\n0.647239 0.157367 0.549546 Ga\n0.157367 0.647239 0.049546 Ga\n0.352761 0.842633 0.450454 Ga\n0.488651 0.352659 0.998182 Ga\n0.647341 0.511349 0.501818 Ga\n0.511349 0.647341 0.001818 Ga\n0.352659 0.488651 0.498182 Ga\n0.619198 0.471347 0.882606 N\n0.528653 0.380802 0.617394 N\n0.380802 0.528653 0.117394 N\n0.471347 0.619198 0.382606 N\n0.928858 0.131182 0.079286 N\n0.868818 0.071142 0.420714 N\n0.071142 0.868818 0.920714 N\n0.131182 0.928858 0.579286 N\n0.065022 0.249340 0.826189 N\n0.750660 0.934978 0.673811 N\n0.934978 0.750660 0.173811 N\n0.249340 0.065022 0.326189 N\n0.754743 0.547844 0.039682 N\n0.452156 0.245257 0.460318 N\n0.245257 0.452156 0.960318 N\n0.547844 0.754743 0.539682 N\n0.631783 0.094462 0.002207 N\n0.905538 0.368217 0.497793 N\n0.368217 0.905538 0.997793 N\n0.094462 0.631783 0.502207 N\n",
"nsites": 44,
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"elements": [
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"Ga",
"N"
],
"chemical_system": "Ba-Ga-N",
"density": 5.794256170050904,
"density_atomic": 0.05553258851573274,
"volume": 792.3275535325445,
"volume_molar": 10.84433648954413,
"formula_full": "Ba12 Ga12 N20",
"formula_reduced": "Ba3Ga3N5",
"formula_anonymous": "A3B3C5",
"energy": -254.66769793,
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"updated_at": "2021-11-28T01:34:58.625000Z",
"spacegroup": 15
},
{
"id": "mp-1234770",
"created_at": "2022-09-04T14:45:33.685180Z",
"structure_string": "Ba10 Mg1 Mn6 O24 F2\n1.0\n0.000000 0.000000 -8.166605\n-5.385319 -9.318799 0.000000\n-5.116043 9.163617 0.000000\nBa Mg Mn O F\n10 1 6 24 2\ndirect\n0.545871 0.603253 0.291419 Ba\n0.005217 0.345463 0.658923 Ba\n0.494783 0.345463 0.658923 Ba\n0.954129 0.603253 0.291419 Ba\n0.750000 0.190951 0.972147 Ba\n0.750000 0.989571 0.234409 Ba\n0.750000 0.766673 0.773237 Ba\n0.250000 0.726381 0.995115 Ba\n0.250000 0.010094 0.771846 Ba\n0.250000 0.258319 0.237223 Ba\n0.250000 0.768308 0.384166 Mg\n0.750000 0.967804 0.593675 Mn\n0.750000 0.380953 0.369733 Mn\n0.750000 0.606574 0.007688 Mn\n0.250000 0.061872 0.401430 Mn\n0.250000 0.612444 0.628599 Mn\n0.250000 0.383586 0.993772 Mn\n0.750000 0.149405 0.653077 O\n0.750000 0.293609 0.465763 O\n0.750000 0.521917 0.818544 O\n0.250000 0.874747 0.290732 O\n0.250000 0.732827 0.539231 O\n0.250000 0.569060 0.200059 O\n0.750000 0.850837 0.401642 O\n0.750000 0.567646 0.475511 O\n0.750000 0.483884 0.069766 O\n0.250000 0.114513 0.585881 O\n0.250000 0.417956 0.523308 O\n0.250000 0.446837 0.868723 O\n0.584104 0.930799 0.670409 O\n0.582760 0.340239 0.255153 O\n0.581394 0.713637 0.085448 O\n0.079336 0.120663 0.355426 O\n0.077550 0.651718 0.744917 O\n0.085314 0.267828 0.970745 O\n0.420664 0.120663 0.355426 O\n0.422450 0.651718 0.744917 O\n0.414686 0.267828 0.970745 O\n0.915896 0.930799 0.670409 O\n0.917240 0.340239 0.255153 O\n0.918606 0.713637 0.085448 O\n0.572708 0.987392 0.008671 F\n0.927292 0.987392 0.008671 F\n",
"nsites": 43,
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"elements": [
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"Mn",
"O",
"F"
],
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"density": 4.504023225156523,
"density_atomic": 0.05426827810565865,
"volume": 792.3597634013804,
"volume_molar": 11.096981459914906,
"formula_full": "Ba10 Mg1 Mn6 O24 F2",
"formula_reduced": "Ba10MgMn6(O12F)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -303.71073296000003,
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"updated_at": "2021-11-28T01:37:02.410000Z",
"spacegroup": 6
},
{
"id": "mp-1202297",
"created_at": "2022-09-04T14:45:02.898933Z",
"structure_string": "Cu16 H24 S4 O40\n1.0\n-0.098233 0.000000 6.087916\n0.000000 10.061531 0.000000\n-12.890397 0.000000 -2.820294\nCu H S O\n16 24 4 40\ndirect\n0.725658 0.005549 0.206388 Cu\n0.774342 0.505549 0.293612 Cu\n0.274342 0.994451 0.793612 Cu\n0.225658 0.494451 0.706388 Cu\n0.221843 0.010956 0.198381 Cu\n0.278157 0.510956 0.301619 Cu\n0.778157 0.989044 0.801619 Cu\n0.721843 0.489044 0.698381 Cu\n0.553219 0.236451 0.376319 Cu\n0.946781 0.736451 0.123681 Cu\n0.446781 0.763549 0.623681 Cu\n0.053219 0.263549 0.876319 Cu\n0.058066 0.238159 0.379707 Cu\n0.441934 0.738159 0.120293 Cu\n0.941934 0.761841 0.620293 Cu\n0.558066 0.261841 0.879707 Cu\n0.843496 0.388213 0.477239 H\n0.656504 0.888213 0.022761 H\n0.156504 0.611787 0.522761 H\n0.343496 0.111787 0.977239 H\n0.364688 0.373978 0.493747 H\n0.135312 0.873978 0.006253 H\n0.635312 0.626022 0.506253 H\n0.864688 0.126022 0.993747 H\n0.816862 0.046480 0.391830 H\n0.683138 0.546480 0.108170 H\n0.183138 0.953520 0.608170 H\n0.316862 0.453520 0.891830 H\n0.303109 0.041883 0.392049 H\n0.196891 0.541883 0.107951 H\n0.696891 0.958117 0.607951 H\n0.803109 0.458117 0.892049 H\n0.498899 0.900730 0.327582 H\n0.001101 0.400730 0.172418 H\n0.501101 0.099270 0.672418 H\n0.998899 0.599270 0.827582 H\n0.942858 0.188914 0.158630 H\n0.557142 0.688914 0.341370 H\n0.057142 0.811086 0.841370 H\n0.442858 0.311086 0.658630 H\n0.424881 0.304193 0.111758 S\n0.075119 0.804193 0.388242 S\n0.575119 0.695807 0.888242 S\n0.924881 0.195807 0.611758 S\n0.814874 0.363195 0.403348 O\n0.685126 0.863195 0.096652 O\n0.185126 0.636805 0.596652 O\n0.314874 0.136805 0.903348 O\n0.326034 0.357710 0.418048 O\n0.173966 0.857710 0.081952 O\n0.673966 0.642290 0.581952 O\n0.826034 0.142290 0.918048 O\n0.788755 0.115523 0.338118 O\n0.711245 0.615523 0.161882 O\n0.211245 0.884477 0.661882 O\n0.288755 0.384477 0.838118 O\n0.285490 0.115683 0.341772 O\n0.214510 0.615683 0.158228 O\n0.714510 0.884317 0.658228 O\n0.785490 0.384317 0.841772 O\n0.487684 0.907948 0.252857 O\n0.012316 0.407948 0.247143 O\n0.512316 0.092052 0.747143 O\n0.987684 0.592052 0.752857 O\n0.940870 0.095673 0.138544 O\n0.559130 0.595673 0.361456 O\n0.059130 0.904327 0.861456 O\n0.440870 0.404327 0.638544 O\n0.479512 0.350824 0.221140 O\n0.020488 0.850824 0.278860 O\n0.520488 0.649176 0.778860 O\n0.979512 0.149176 0.721140 O\n0.417571 0.154475 0.111688 O\n0.082429 0.654475 0.388312 O\n0.582429 0.845525 0.888312 O\n0.917571 0.345525 0.611688 O\n0.201362 0.358351 0.061447 O\n0.298638 0.858351 0.438553 O\n0.798638 0.641649 0.938553 O\n0.701362 0.141649 0.561447 O\n0.601886 0.349558 0.056619 O\n0.898114 0.849558 0.443381 O\n0.398114 0.650442 0.943381 O\n0.101886 0.150442 0.556619 O\n",
"nsites": 84,
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"elements": [
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"formula_full": "Cu16 H24 S4 O40",
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"spacegroup": 14
},
{
"id": "mp-4172",
"created_at": "2022-09-04T14:41:51.116786Z",
"structure_string": "Na20 Ge4 P12\n1.0\n7.401487 0.000000 0.000000\n0.000000 8.104475 0.000000\n0.000000 8.053191 13.209758\nNa Ge P\n20 4 12\ndirect\n0.851165 0.167063 0.758083 Na\n0.162842 0.158965 0.918596 Na\n0.662842 0.841035 0.581404 Na\n0.837158 0.841035 0.081404 Na\n0.506650 0.563713 0.257871 Na\n0.006650 0.436287 0.242129 Na\n0.493350 0.436287 0.742129 Na\n0.993350 0.563713 0.757871 Na\n0.981315 0.914037 0.413075 Na\n0.481315 0.085963 0.086925 Na\n0.018685 0.085963 0.586925 Na\n0.518685 0.914037 0.913075 Na\n0.533760 0.248241 0.584255 Na\n0.033760 0.751759 0.915745 Na\n0.466240 0.751759 0.415745 Na\n0.351165 0.832937 0.741917 Na\n0.148835 0.832937 0.241917 Na\n0.648835 0.167063 0.258083 Na\n0.966240 0.248241 0.084255 Na\n0.337158 0.158965 0.418596 Na\n0.642368 0.514855 0.913818 Ge\n0.142368 0.485145 0.586182 Ge\n0.357632 0.485145 0.086182 Ge\n0.857632 0.514855 0.413818 Ge\n0.762603 0.237782 0.919072 P\n0.763789 0.812270 0.273441 P\n0.263789 0.187730 0.226559 P\n0.236211 0.187730 0.726559 P\n0.186391 0.478107 0.433392 P\n0.686391 0.521893 0.066608 P\n0.813609 0.521893 0.566608 P\n0.313609 0.478107 0.933392 P\n0.736211 0.812270 0.773441 P\n0.237397 0.762218 0.080928 P\n0.262603 0.762218 0.580928 P\n0.737397 0.237782 0.419072 P\n",
"nsites": 36,
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"elements": [
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"density": 2.35135884626269,
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"formula_full": "Na20 Ge4 P12",
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"spacegroup": 14
},
{
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"id": "mp-1201630",
"created_at": "2022-09-04T14:40:07.496948Z",
"structure_string": "Ti4 As8 Pb8 O36\n1.0\n16.757510 0.000000 0.000000\n0.000000 7.012029 0.000000\n0.000000 3.092175 6.745965\nTi As Pb O\n4 8 8 36\ndirect\n0.255254 0.243529 0.280177 Ti\n0.755254 0.756471 0.219823 Ti\n0.744746 0.756471 0.719823 Ti\n0.244746 0.243529 0.780177 Ti\n0.338223 0.744576 0.518846 As\n0.838223 0.255424 0.981154 As\n0.661777 0.255424 0.481154 As\n0.161777 0.744576 0.018846 As\n0.578085 0.760837 0.988293 As\n0.078085 0.239163 0.511707 As\n0.421915 0.239163 0.011707 As\n0.921915 0.760837 0.488293 As\n0.379560 0.736974 0.046078 Pb\n0.879560 0.263026 0.453922 Pb\n0.620440 0.263026 0.953922 Pb\n0.120440 0.736974 0.546078 Pb\n0.445484 0.229159 0.537639 Pb\n0.945484 0.770841 0.962361 Pb\n0.554516 0.770841 0.462361 Pb\n0.054516 0.229159 0.037639 Pb\n0.281066 0.943538 0.341019 O\n0.781066 0.056462 0.158981 O\n0.718934 0.056462 0.658981 O\n0.218934 0.943538 0.841019 O\n0.399683 0.846647 0.642648 O\n0.899683 0.153353 0.857352 O\n0.600317 0.153353 0.357352 O\n0.100317 0.846647 0.142648 O\n0.270148 0.562238 0.672591 O\n0.770148 0.437762 0.827409 O\n0.729852 0.437762 0.327409 O\n0.229852 0.562238 0.172591 O\n0.396848 0.622050 0.406798 O\n0.896848 0.377950 0.093202 O\n0.603152 0.377950 0.593202 O\n0.103152 0.622050 0.906798 O\n0.637106 0.651689 0.861488 O\n0.137106 0.348311 0.638512 O\n0.362894 0.348311 0.138512 O\n0.862894 0.651689 0.361488 O\n0.513507 0.586063 0.151328 O\n0.013507 0.413937 0.348672 O\n0.486493 0.413937 0.848672 O\n0.986493 0.586063 0.651328 O\n0.640387 0.833063 0.141091 O\n0.140387 0.166937 0.358909 O\n0.359613 0.166937 0.858909 O\n0.859613 0.833063 0.641091 O\n0.533217 0.979666 0.821229 O\n0.033217 0.020334 0.678771 O\n0.466783 0.020334 0.178771 O\n0.966783 0.979666 0.321229 O\n0.288244 0.241216 0.504988 O\n0.788244 0.758784 0.995012 O\n0.711756 0.758784 0.495012 O\n0.211756 0.241216 0.004988 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ti",
"As",
"Pb",
"O"
],
"chemical_system": "As-O-Pb-Ti",
"density": 6.33568839624337,
"density_atomic": 0.0706465165749592,
"volume": 792.6788568631183,
"volume_molar": 8.524327952688555,
"formula_full": "Ti4 As8 Pb8 O36",
"formula_reduced": "TiAs2Pb2O9",
"formula_anonymous": "AB2C2D9",
"energy": -394.32749694,
"energy_per_atom": -7.041562445357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.59549694,
"band_gap": 2.6218,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.225000Z",
"spacegroup": 14
}
]
}