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{
"id": "mp-1520500",
"created_at": "2022-09-04T14:45:03.391739Z",
"structure_string": "Sr8 Ce4 Hf4 O24\n1.0\n8.483542 0.000000 -0.000000\n-0.000000 8.483542 0.000000\n-0.000000 0.000000 8.483542\nSr Ce Hf O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.750000 0.250000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.250000 0.250000 Hf\n0.250000 0.750000 0.750000 Hf\n0.750000 0.250000 0.750000 Hf\n0.750000 0.750000 0.250000 Hf\n0.214362 0.293124 0.491051 O\n0.214362 0.706876 0.508949 O\n0.785638 0.293124 0.508949 O\n0.785638 0.706876 0.491051 O\n0.293124 0.491051 0.214362 O\n0.706876 0.508949 0.214362 O\n0.293124 0.508949 0.785638 O\n0.706876 0.491051 0.785638 O\n0.491051 0.214362 0.293124 O\n0.508949 0.214362 0.706876 O\n0.508949 0.785638 0.293124 O\n0.491051 0.785638 0.706876 O\n0.285638 0.206876 0.008949 O\n0.285638 0.793124 0.991051 O\n0.714362 0.206876 0.991051 O\n0.714362 0.793124 0.008949 O\n0.206876 0.008949 0.285638 O\n0.793124 0.991051 0.285638 O\n0.206876 0.991051 0.714362 O\n0.793124 0.008949 0.714362 O\n0.008949 0.285638 0.206876 O\n0.991051 0.285638 0.793124 O\n0.991051 0.714362 0.206876 O\n0.008949 0.714362 0.793124 O\n",
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"spacegroup": 201
},
{
"id": "mp-674333",
"created_at": "2022-09-04T14:44:29.886483Z",
"structure_string": "Na6 P2 O8\n1.0\n6.944142 0.000000 0.000000\n0.000000 5.519068 0.000000\n0.000000 0.090624 5.863354\nNa P O\n6 2 8\ndirect\n0.247027 0.491106 0.057524 Na\n0.500000 0.499734 0.583310 Na\n0.253555 0.000638 0.435551 Na\n0.746445 0.000638 0.435551 Na\n0.752973 0.491106 0.057524 Na\n0.000000 0.984784 0.911601 Na\n0.500000 0.997684 0.929415 P\n0.000000 0.503252 0.564927 P\n0.000000 0.396811 0.813864 O\n0.500000 0.279976 0.921140 O\n0.814824 0.416865 0.437635 O\n0.185176 0.416865 0.437635 O\n0.500000 0.899854 0.680830 O\n0.315828 0.905621 0.058639 O\n0.684172 0.905621 0.058639 O\n0.000000 0.786114 0.573918 O\n",
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"elements": [
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"formula_full": "Na6 P2 O8",
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"spacegroup": 6
},
{
"id": "mp-766929",
"created_at": "2022-09-04T14:44:57.017637Z",
"structure_string": "Sn16 P8 O36\n1.0\n7.252867 0.000000 0.000000\n0.000000 9.730163 0.000000\n0.000000 0.000000 13.698848\nSn P O\n16 8 36\ndirect\n0.750000 0.034098 0.390357 Sn\n0.250000 0.191678 0.090815 Sn\n0.485044 0.135439 0.836403 Sn\n0.014956 0.135439 0.836403 Sn\n0.985044 0.364561 0.336403 Sn\n0.514956 0.364561 0.336403 Sn\n0.750000 0.308322 0.590815 Sn\n0.250000 0.465902 0.890357 Sn\n0.750000 0.534098 0.109643 Sn\n0.250000 0.691678 0.409185 Sn\n0.485044 0.635439 0.663597 Sn\n0.014956 0.635439 0.663597 Sn\n0.985044 0.864561 0.163597 Sn\n0.514956 0.864561 0.163597 Sn\n0.750000 0.808322 0.909185 Sn\n0.250000 0.965902 0.609643 Sn\n0.250000 0.043524 0.363335 P\n0.750000 0.149651 0.050097 P\n0.250000 0.350349 0.550097 P\n0.750000 0.456476 0.863335 P\n0.250000 0.543524 0.136665 P\n0.750000 0.649651 0.449903 P\n0.250000 0.850349 0.949903 P\n0.750000 0.956476 0.636665 P\n0.571820 0.085418 0.094256 O\n0.928180 0.085418 0.094256 O\n0.750000 0.107132 0.935717 O\n0.750000 0.043287 0.730592 O\n0.071835 0.131541 0.370684 O\n0.428165 0.131541 0.370684 O\n0.750000 0.063894 0.548532 O\n0.250000 0.194747 0.563431 O\n0.250000 0.202112 0.937549 O\n0.750000 0.297888 0.437549 O\n0.750000 0.305253 0.063431 O\n0.250000 0.436106 0.048532 O\n0.571835 0.368459 0.870684 O\n0.928165 0.368459 0.870684 O\n0.250000 0.456713 0.230592 O\n0.250000 0.392868 0.435717 O\n0.071820 0.414582 0.594256 O\n0.428180 0.414582 0.594256 O\n0.571820 0.585418 0.405744 O\n0.928180 0.585418 0.405744 O\n0.750000 0.607132 0.564283 O\n0.750000 0.543287 0.769408 O\n0.071835 0.631541 0.129316 O\n0.428165 0.631541 0.129316 O\n0.750000 0.563894 0.951468 O\n0.250000 0.694747 0.936569 O\n0.250000 0.702112 0.562451 O\n0.750000 0.797888 0.062451 O\n0.750000 0.805253 0.436569 O\n0.250000 0.936106 0.451468 O\n0.571835 0.868459 0.629316 O\n0.928165 0.868459 0.629316 O\n0.250000 0.956713 0.269408 O\n0.250000 0.892868 0.064283 O\n0.071820 0.914582 0.905744 O\n0.428180 0.914582 0.905744 O\n",
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"formula_full": "Sn16 P8 O36",
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"energy": -412.97871075,
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"updated_at": "2021-11-28T01:36:43.402000Z",
"spacegroup": 62
},
{
"id": "mp-755096",
"created_at": "2022-09-04T14:45:03.429841Z",
"structure_string": "Li4 Ti2 Ni2 O8\n1.0\n-0.000069 1.550707 -2.539339\n1.848734 8.242632 5.033630\n5.129382 -0.005009 -0.003222\nLi Ti Ni O\n4 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.750000 0.250000 Li\n0.500000 0.250000 0.750000 Li\n0.000000 0.750001 0.750000 Ti\n0.000000 0.249999 0.250000 Ti\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000011 0.129208 0.598669 O\n0.000011 0.629208 0.098673 O\n0.999989 0.870792 0.401331 O\n0.999989 0.370792 0.901327 O\n0.500012 0.863340 0.866573 O\n0.500012 0.363341 0.366572 O\n0.499988 0.136660 0.133427 O\n0.499988 0.636660 0.633428 O\n",
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],
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"density": 4.154688499725281,
"density_atomic": 0.10852361296007496,
"volume": 147.43335172490325,
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"formula_full": "Li4 Ti2 Ni2 O8",
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"energy": -114.67012353,
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{
"id": "mp-1195449",
"created_at": "2022-09-04T14:44:48.008187Z",
"structure_string": "Rb14 Nd22 Te24 Br32 O72\n1.0\n-16.314767 0.000000 0.000000\n-0.000000 16.314767 0.000000\n8.157384 -8.157384 -13.453297\nRb Nd Te Br O\n14 22 24 32 72\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.382393 0.117607 -0.000000 Rb\n0.617607 0.882393 -0.000000 Rb\n0.117607 0.617607 1.000000 Rb\n0.882393 0.382393 0.000000 Rb\n0.377089 0.630666 0.000000 Rb\n0.622911 0.369334 1.000000 Rb\n0.122911 0.130666 0.000000 Rb\n0.877089 0.869334 1.000000 Rb\n0.369334 0.377089 1.000000 Rb\n0.630666 0.622911 0.000000 Rb\n0.869334 0.122911 1.000000 Rb\n0.130666 0.877089 0.000000 Rb\n0.750000 0.750000 0.500000 Nd\n0.250000 0.250000 0.500000 Nd\n0.516812 0.016812 0.278376 Nd\n0.761564 0.261564 0.278376 Nd\n0.261564 0.516812 0.278376 Nd\n0.016812 0.761564 0.278376 Nd\n0.483188 0.983188 0.721624 Nd\n0.238436 0.738436 0.721624 Nd\n0.738436 0.483188 0.721624 Nd\n0.983188 0.238436 0.721624 Nd\n0.750000 0.004493 0.500000 Nd\n0.750000 0.495507 0.500000 Nd\n0.250000 0.504493 0.500000 Nd\n0.250000 0.995507 0.500000 Nd\n0.495507 0.750000 0.500000 Nd\n0.004493 0.750000 0.500000 Nd\n0.995507 0.250000 0.500000 Nd\n0.504493 0.250000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 -0.000000 0.500000 Nd\n0.536478 0.801345 0.317317 Te\n0.780839 0.515972 0.317317 Te\n0.280839 0.301345 0.317317 Te\n0.036478 0.015972 0.317317 Te\n0.515972 0.536478 0.317317 Te\n0.801345 0.780839 0.317317 Te\n0.015972 0.280839 0.317317 Te\n0.301345 0.036478 0.317317 Te\n0.463522 0.198655 0.682683 Te\n0.219161 0.484028 0.682683 Te\n0.719161 0.698655 0.682683 Te\n0.963522 0.984028 0.682683 Te\n0.484028 0.463522 0.682683 Te\n0.198655 0.219161 0.682683 Te\n0.984028 0.719161 0.682683 Te\n0.698655 0.963522 0.682683 Te\n0.711192 0.211192 0.659050 Te\n0.947858 0.447858 0.659050 Te\n0.447858 0.711192 0.659050 Te\n0.211192 0.947858 0.659050 Te\n0.288808 0.788808 0.340950 Te\n0.052142 0.552142 0.340950 Te\n0.552142 0.288808 0.340950 Te\n0.788808 0.052142 0.340950 Te\n0.581754 0.081754 0.163508 Br\n0.081754 0.581754 0.163508 Br\n0.418246 0.918246 0.836492 Br\n0.918246 0.418246 0.836492 Br\n0.572493 0.835311 0.156630 Br\n0.584137 0.321319 0.156630 Br\n0.084137 0.335311 0.156630 Br\n0.072493 0.821319 0.156630 Br\n0.321319 0.572493 0.156630 Br\n0.835311 0.584137 0.156630 Br\n0.821319 0.084137 0.156630 Br\n0.335311 0.072493 0.156630 Br\n0.427507 0.164689 0.843370 Br\n0.415863 0.678681 0.843370 Br\n0.915863 0.664689 0.843370 Br\n0.927507 0.178681 0.843370 Br\n0.678681 0.427507 0.843370 Br\n0.164689 0.415863 0.843370 Br\n0.178681 0.915863 0.843370 Br\n0.664689 0.927507 0.843370 Br\n0.579023 0.579023 0.158046 Br\n0.079023 0.079023 0.158046 Br\n0.420977 0.420977 0.841954 Br\n0.920977 0.920977 0.841954 Br\n0.334582 0.834582 0.160904 Br\n0.826321 0.326321 0.160904 Br\n0.326321 0.334582 0.160904 Br\n0.834582 0.826321 0.160904 Br\n0.665418 0.165418 0.839096 Br\n0.173679 0.673679 0.839096 Br\n0.673679 0.665418 0.839096 Br\n0.165418 0.173679 0.839096 Br\n0.559380 0.937467 0.369876 O\n0.810496 0.432409 0.369876 O\n0.310496 0.437467 0.369876 O\n0.059380 0.932409 0.369876 O\n0.432409 0.559380 0.369876 O\n0.937467 0.810496 0.369876 O\n0.932409 0.310496 0.369876 O\n0.437467 0.059380 0.369876 O\n0.440620 0.062533 0.630124 O\n0.189504 0.567591 0.630124 O\n0.689504 0.562533 0.630124 O\n0.940620 0.067591 0.630124 O\n0.567591 0.440620 0.630124 O\n0.062533 0.189504 0.630124 O\n0.067591 0.689504 0.630124 O\n0.562533 0.940620 0.630124 O\n0.669869 0.824895 0.402989 O\n0.733120 0.578094 0.402989 O\n0.233120 0.324895 0.402989 O\n0.169869 0.078094 0.402989 O\n0.578094 0.669869 0.402989 O\n0.824895 0.733120 0.402989 O\n0.078094 0.233120 0.402989 O\n0.324895 0.169869 0.402989 O\n0.330131 0.175105 0.597011 O\n0.266880 0.421906 0.597011 O\n0.766880 0.675105 0.597011 O\n0.830131 0.921906 0.597011 O\n0.421906 0.330131 0.597011 O\n0.175105 0.266880 0.597011 O\n0.921906 0.766880 0.597011 O\n0.675105 0.830131 0.597011 O\n0.812566 0.182047 0.632114 O\n0.819547 0.450066 0.632114 O\n0.319547 0.682047 0.632114 O\n0.312566 0.950066 0.632114 O\n0.450066 0.812566 0.632114 O\n0.182047 0.819547 0.632114 O\n0.950066 0.319547 0.632114 O\n0.682047 0.312566 0.632114 O\n0.187434 0.817953 0.367886 O\n0.180453 0.549934 0.367886 O\n0.680453 0.317953 0.367886 O\n0.687434 0.049934 0.367886 O\n0.549934 0.187434 0.367886 O\n0.817953 0.180453 0.367886 O\n0.049934 0.680453 0.367886 O\n0.317953 0.687434 0.367886 O\n0.486862 0.821161 0.402022 O\n0.915160 0.580862 0.402022 O\n0.415160 0.321161 0.402022 O\n0.986862 0.080862 0.402022 O\n0.580862 0.486862 0.402022 O\n0.821161 0.915160 0.402022 O\n0.080862 0.415160 0.402022 O\n0.321161 0.986862 0.402022 O\n0.513138 0.178839 0.597978 O\n0.084840 0.419138 0.597978 O\n0.584840 0.678839 0.597978 O\n0.013138 0.919138 0.597978 O\n0.419138 0.513138 0.597978 O\n0.178839 0.084840 0.597978 O\n0.919138 0.584840 0.597978 O\n0.678839 0.013138 0.597978 O\n0.621452 0.121452 0.522583 O\n0.901132 0.401132 0.522583 O\n0.401132 0.621452 0.522583 O\n0.121452 0.901132 0.522583 O\n0.378548 0.878548 0.477417 O\n0.098868 0.598868 0.477417 O\n0.598868 0.378548 0.477417 O\n0.878548 0.098868 0.477417 O\n",
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"formula_full": "Rb14 Nd22 Te24 Br32 O72",
"formula_reduced": "Rb7Nd11Te12(Br4O9)4",
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"energy": -994.5970351,
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{
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"elements": [
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"Sr",
"Ce",
"Sb",
"O"
],
"chemical_system": "Ce-Na-O-Sb-Sr",
"density": 5.212808374417071,
"density_atomic": 0.06700845380036762,
"volume": 149.23490146171883,
"volume_molar": 8.987135829072006,
"formula_full": "Na1 Sr1 Ce1 Sb1 O6",
"formula_reduced": "NaSrCeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -70.7698807,
"energy_per_atom": -7.0769880700000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.6478807,
"band_gap": 1.9744,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.395000Z",
"spacegroup": 216
}
]
}