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{
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{
"id": "mp-1290739",
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"structure_string": "Sr12 Nb4 Co4 O28\n1.0\n-0.000078 -7.953390 -0.000248\n-1.989832 -1.988780 10.737210\n-7.961573 3.976602 -0.000289\nSr Nb Co O\n12 4 4 28\ndirect\n0.231263 0.384272 0.154871 Sr\n0.731575 0.382499 0.153613 Sr\n0.981656 0.382658 0.654833 Sr\n0.480397 0.384166 0.653210 Sr\n0.761422 0.634432 0.841164 Sr\n0.261482 0.634798 0.840459 Sr\n0.513199 0.633101 0.342174 Sr\n0.012102 0.632990 0.342231 Sr\n0.639668 0.960417 0.761118 Sr\n0.139127 0.960965 0.759123 Sr\n0.394376 0.961085 0.259832 Sr\n0.883823 0.960503 0.258910 Sr\n0.926630 0.195783 0.951526 Nb\n0.426161 0.196323 0.950492 Nb\n0.676613 0.195741 0.451222 Nb\n0.176237 0.195564 0.450425 Nb\n0.080429 0.788764 0.054697 Co\n0.828442 0.785332 0.550439 Co\n0.581767 0.784511 0.056787 Co\n0.327898 0.789458 0.550625 Co\n0.995324 0.016913 0.001799 O\n0.494948 0.017440 0.995410 O\n0.742453 0.016989 0.494779 O\n0.242233 0.016658 0.490882 O\n0.155259 0.604924 0.108986 O\n0.646222 0.601148 0.091632 O\n0.903307 0.601602 0.606723 O\n0.393708 0.604968 0.590167 O\n0.853280 0.392200 0.901161 O\n0.352409 0.392082 0.901325 O\n0.604692 0.391538 0.402711 O\n0.102973 0.391940 0.403006 O\n0.955573 0.809081 0.815686 O\n0.437263 0.808742 0.780147 O\n0.698381 0.801196 0.299460 O\n0.196990 0.809533 0.298007 O\n0.811509 0.805233 0.048439 O\n0.333421 0.807002 0.047221 O\n0.584512 0.806392 0.549731 O\n0.060664 0.806793 0.548361 O\n0.046794 0.209846 0.197644 O\n0.547399 0.206264 0.198329 O\n0.798511 0.205027 0.699205 O\n0.297683 0.205674 0.698048 O\n0.172593 0.206266 0.948342 O\n0.672090 0.207781 0.947707 O\n0.923176 0.205769 0.448893 O\n0.422359 0.207632 0.448450 O\n",
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"Nb",
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"O"
],
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"formula_full": "Sr12 Nb4 Co4 O28",
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},
{
"id": "mp-769461",
"created_at": "2022-09-04T14:43:20.610069Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.634884 0.000000 0.000000\n-0.048005 9.074262 0.000000\n-0.045339 -0.166598 10.525882\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.259290 0.070695 0.619235 Na\n0.005879 0.255670 0.368712 Na\n0.493288 0.255365 0.366768 Na\n0.007711 0.252748 0.884298 Na\n0.492015 0.253541 0.885608 Na\n0.498011 0.751257 0.126078 Na\n0.004921 0.751956 0.123353 Na\n0.987797 0.737292 0.623512 Na\n0.740552 0.916319 0.388898 Na\n0.740684 0.916782 0.875303 Na\n0.751604 0.356538 0.111236 Mn\n0.748138 0.356651 0.610314 Mn\n0.256470 0.647867 0.395853 Mn\n0.254622 0.648289 0.883205 Mn\n0.251096 0.425168 0.148908 P\n0.247973 0.418092 0.648576 P\n0.751837 0.582029 0.347828 P\n0.751904 0.578665 0.851629 P\n0.750205 0.063390 0.134966 C\n0.753206 0.065758 0.635535 C\n0.246719 0.933765 0.365565 C\n0.246193 0.933926 0.860993 C\n0.248355 0.074690 0.372691 O\n0.250248 0.075184 0.857464 O\n0.749404 0.130443 0.025733 O\n0.746528 0.133940 0.526201 O\n0.749638 0.144164 0.238338 O\n0.745369 0.146259 0.739470 O\n0.063023 0.331283 0.113095 O\n0.439386 0.333129 0.113513 O\n0.063847 0.318367 0.615084 O\n0.433319 0.323630 0.611986 O\n0.251232 0.451319 0.298572 O\n0.748246 0.430727 0.413492 O\n0.250764 0.445790 0.796958 O\n0.751359 0.427495 0.917576 O\n0.250835 0.575440 0.082313 O\n0.759000 0.558115 0.200496 O\n0.240697 0.566460 0.581425 O\n0.757439 0.552711 0.706481 O\n0.564469 0.678483 0.377643 O\n0.937846 0.677569 0.388841 O\n0.567222 0.673795 0.891983 O\n0.937653 0.675985 0.891112 O\n0.250758 0.855818 0.262476 O\n0.233653 0.854014 0.758348 O\n0.243081 0.859368 0.473167 O\n0.257140 0.862932 0.968772 O\n0.751393 0.922030 0.138989 O\n0.765881 0.925821 0.637830 O\n",
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"formula_full": "Na10 Mn4 P4 C4 O28",
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"updated_at": "2021-11-28T01:36:11.263000Z",
"spacegroup": 1
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{
"id": "mp-766884",
"created_at": "2022-09-04T14:45:14.645036Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.643700 0.000000 0.000000\n0.000000 5.248852 0.000000\n0.000000 0.323023 17.964678\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.009916 0.755346 0.124203 Na\n0.490084 0.755346 0.124203 Na\n0.509916 0.244654 0.875797 Na\n0.990084 0.244654 0.875797 Na\n0.250000 0.240101 0.711554 Na\n0.995595 0.751691 0.626202 Na\n0.504405 0.751691 0.626202 Na\n0.495595 0.248309 0.373798 Na\n0.004405 0.248309 0.373798 Na\n0.750000 0.759899 0.288446 Na\n0.750000 0.220694 0.071230 Mn\n0.250000 0.779306 0.928770 Mn\n0.750000 0.221327 0.573091 Mn\n0.250000 0.778673 0.426909 Mn\n0.250000 0.295756 0.039750 P\n0.750000 0.704244 0.960250 P\n0.250000 0.298022 0.540445 P\n0.750000 0.701978 0.459555 P\n0.750000 0.269011 0.218084 C\n0.250000 0.730989 0.781916 C\n0.750000 0.269845 0.715037 C\n0.250000 0.730155 0.284963 C\n0.250000 0.724722 0.214605 O\n0.750000 0.049656 0.184797 O\n0.750000 0.475457 0.177247 O\n0.059165 0.217294 0.084858 O\n0.440835 0.217294 0.084858 O\n0.250000 0.595772 0.029731 O\n0.750000 0.828008 0.038181 O\n0.250000 0.171992 0.961819 O\n0.750000 0.404228 0.970269 O\n0.559165 0.782706 0.915142 O\n0.940835 0.782706 0.915142 O\n0.250000 0.524543 0.822753 O\n0.250000 0.950344 0.815203 O\n0.750000 0.275278 0.785395 O\n0.250000 0.722130 0.710243 O\n0.750000 0.051504 0.679074 O\n0.750000 0.472910 0.671940 O\n0.064368 0.224204 0.589065 O\n0.435632 0.224204 0.589065 O\n0.250000 0.595489 0.527152 O\n0.750000 0.834229 0.535624 O\n0.250000 0.165771 0.464376 O\n0.750000 0.404511 0.472848 O\n0.564368 0.775796 0.410935 O\n0.935632 0.775796 0.410935 O\n0.250000 0.527090 0.328060 O\n0.250000 0.948496 0.320926 O\n0.750000 0.277870 0.289757 O\n",
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"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
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},
{
"id": "mp-30901",
"created_at": "2022-09-04T14:41:05.979403Z",
"structure_string": "V8 Te8 O36\n1.0\n9.753616 0.000000 0.000000\n0.000000 7.364338 0.000000\n0.000000 0.922218 10.212931\nV Te O\n8 8 36\ndirect\n0.748236 0.005122 0.040704 V\n0.248236 0.994878 0.459296 V\n0.251764 0.994878 0.959296 V\n0.751764 0.005122 0.540704 V\n0.533244 0.292150 0.231928 V\n0.033244 0.707850 0.268072 V\n0.466756 0.707850 0.768072 V\n0.966756 0.292150 0.731928 V\n0.778277 0.552495 0.063069 Te\n0.278277 0.447505 0.436931 Te\n0.221723 0.447505 0.936931 Te\n0.721723 0.552495 0.563069 Te\n0.518657 0.863694 0.290894 Te\n0.018657 0.136306 0.209106 Te\n0.481343 0.136306 0.709106 Te\n0.981343 0.863694 0.790894 Te\n0.451163 0.350681 0.097157 O\n0.951163 0.649319 0.402843 O\n0.548837 0.649319 0.902843 O\n0.048837 0.350681 0.597157 O\n0.954611 0.555599 0.148043 O\n0.454611 0.444401 0.351957 O\n0.045389 0.444401 0.851957 O\n0.545389 0.555599 0.648043 O\n0.640788 0.080988 0.925238 O\n0.140788 0.919012 0.574762 O\n0.359212 0.919012 0.074762 O\n0.859212 0.080988 0.425238 O\n0.858747 0.194821 0.052732 O\n0.358747 0.805179 0.447268 O\n0.141253 0.805179 0.947268 O\n0.641253 0.194821 0.552732 O\n0.865218 0.065203 0.691174 O\n0.365218 0.934797 0.808826 O\n0.134782 0.934797 0.308826 O\n0.634782 0.065203 0.191174 O\n0.848536 0.834316 0.930757 O\n0.348536 0.165684 0.569243 O\n0.151464 0.165684 0.069243 O\n0.651464 0.834316 0.430757 O\n0.061692 0.094722 0.826629 O\n0.561692 0.905278 0.673371 O\n0.696715 0.412660 0.217402 O\n0.438308 0.094722 0.326629 O\n0.805558 0.762174 0.625902 O\n0.305558 0.237826 0.874098 O\n0.194442 0.237826 0.374098 O\n0.694442 0.762174 0.125902 O\n0.803285 0.412660 0.717402 O\n0.303285 0.587340 0.782598 O\n0.196715 0.587340 0.282598 O\n0.938308 0.905278 0.173371 O\n",
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"spacegroup": 14
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{
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"structure_string": "Er16 O24\n1.0\n-5.275243 5.275243 5.275243\n5.275243 -5.275243 5.275243\n5.275243 5.275243 -5.275243\nEr O\n16 24\ndirect\n0.032945 0.782945 0.250000 Er\n0.750000 0.467055 0.717055 Er\n0.717055 0.750000 0.467055 Er\n0.250000 0.032945 0.782945 Er\n0.782945 0.250000 0.032945 Er\n0.467055 0.717055 0.750000 Er\n0.967055 0.217055 0.750000 Er\n0.250000 0.532945 0.282945 Er\n0.282945 0.250000 0.532945 Er\n0.750000 0.967055 0.217055 Er\n0.217055 0.750000 0.967055 Er\n0.532945 0.282945 0.250000 Er\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.468371 0.739293 0.011341 O\n0.272049 0.760707 0.229078 O\n0.031629 0.042971 0.270922 O\n0.457029 0.488659 0.227951 O\n0.488659 0.227951 0.457029 O\n0.011341 0.468371 0.739293 O\n0.760707 0.229078 0.272049 O\n0.270922 0.031629 0.042971 O\n0.739293 0.011341 0.468371 O\n0.229078 0.272049 0.760707 O\n0.042971 0.270922 0.031629 O\n0.227951 0.457029 0.488659 O\n0.531629 0.260707 0.988659 O\n0.727951 0.239293 0.770922 O\n0.968371 0.957029 0.729078 O\n0.542971 0.511341 0.772049 O\n0.772049 0.542971 0.511341 O\n0.957029 0.729078 0.968371 O\n0.770922 0.727951 0.239293 O\n0.260707 0.988659 0.531629 O\n0.729078 0.968371 0.957029 O\n0.239293 0.770922 0.727951 O\n0.988659 0.531629 0.260707 O\n0.511341 0.772049 0.542971 O\n",
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},
{
"id": "mp-1203395",
"created_at": "2022-09-04T14:39:08.698566Z",
"structure_string": "U2 H24 C8 Se2 N4 O16\n1.0\n0.000000 7.189398 0.000000\n1.374295 0.000000 -8.786384\n-11.330488 -3.594699 0.000000\nU H C Se N O\n2 24 8 2 4 16\ndirect\n0.153825 0.339107 0.307650 U\n0.846175 0.660893 0.692350 U\n0.481875 0.255414 0.636438 H\n0.154563 0.255414 0.636438 H\n0.518125 0.744586 0.363562 H\n0.845437 0.744586 0.363562 H\n0.488365 0.052681 0.636105 H\n0.147740 0.052681 0.636105 H\n0.511635 0.947319 0.363895 H\n0.852260 0.947319 0.363895 H\n0.667984 0.177543 0.749222 H\n0.081238 0.177543 0.749222 H\n0.332016 0.822457 0.250778 H\n0.918762 0.822457 0.250778 H\n0.575742 0.064799 0.899876 H\n0.324135 0.064799 0.899876 H\n0.424258 0.935201 0.100124 H\n0.675865 0.935201 0.100124 H\n0.393057 0.942777 0.786115 H\n0.606943 0.057223 0.213885 H\n0.396560 0.418982 0.793120 H\n0.603440 0.581018 0.206880 H\n0.577607 0.335813 0.904827 H\n0.327221 0.335813 0.904827 H\n0.422393 0.664187 0.095173 H\n0.672779 0.664187 0.095173 H\n0.516101 0.164921 0.691765 C\n0.175664 0.164921 0.691765 C\n0.483899 0.835079 0.308235 C\n0.824336 0.835079 0.308235 C\n0.422359 0.052922 0.844718 C\n0.577641 0.947078 0.155282 C\n0.424573 0.329051 0.849146 C\n0.575427 0.670949 0.150854 C\n0.284059 0.636171 0.568119 Se\n0.715941 0.363829 0.431881 Se\n0.384666 0.177479 0.769332 N\n0.615334 0.822521 0.230668 N\n0.023087 0.207964 0.046174 N\n0.976913 0.792036 0.953826 N\n0.174865 0.149547 0.349731 O\n0.825135 0.850453 0.650269 O\n0.131959 0.527620 0.263919 O\n0.868041 0.472380 0.736081 O\n0.253124 0.444613 0.506249 O\n0.746876 0.555387 0.493751 O\n0.515537 0.644133 0.665971 O\n0.150433 0.644133 0.665971 O\n0.484463 0.355867 0.334029 O\n0.849567 0.355867 0.334029 O\n0.204540 0.235379 0.105884 O\n0.901344 0.235379 0.105884 O\n0.795460 0.764621 0.894116 O\n0.098656 0.764621 0.894116 O\n0.968974 0.158777 0.937947 O\n0.031026 0.841223 0.062053 O\n",
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},
{
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"elements": [
"Y",
"Co",
"Si",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb-Si-Y",
"density": 4.989096793292064,
"density_atomic": 0.0787516941677367,
"volume": 622.2088364935076,
"volume_molar": 7.646998358121893,
"formula_full": "Y4 Co13 Si2 Sb2 O28",
"formula_reduced": "Y4Co13Si2(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -378.11626242,
"energy_per_atom": -7.716658416734694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.58626242,
"band_gap": 1.5925000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.368000Z",
"spacegroup": 12
}
]
}