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{
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"structure_string": "Sr16 P16 H16 O64\n1.0\n8.194012 0.000000 0.000000\n0.000000 9.428394 0.000000\n0.000000 0.000000 18.275780\nSr P H O\n16 16 16 64\ndirect\n0.621540 0.321059 0.374863 Sr\n0.121540 0.178941 0.625137 Sr\n0.378460 0.821059 0.125137 Sr\n0.878460 0.678941 0.874863 Sr\n0.378460 0.678941 0.625137 Sr\n0.878460 0.821059 0.374863 Sr\n0.621540 0.178941 0.874863 Sr\n0.121540 0.321059 0.125137 Sr\n0.369425 0.682490 0.382567 Sr\n0.869425 0.817510 0.617433 Sr\n0.630575 0.182490 0.117433 Sr\n0.130575 0.317510 0.882567 Sr\n0.630575 0.317510 0.617433 Sr\n0.130575 0.182490 0.382567 Sr\n0.369425 0.817510 0.882567 Sr\n0.869425 0.682490 0.117433 Sr\n0.751685 0.079398 0.495841 P\n0.251685 0.420602 0.504159 P\n0.248315 0.579398 0.004159 P\n0.748315 0.920602 0.995841 P\n0.248315 0.920602 0.504159 P\n0.748315 0.579398 0.495841 P\n0.751685 0.420602 0.995841 P\n0.251685 0.079398 0.004159 P\n0.017841 0.478606 0.294206 P\n0.517841 0.021394 0.705794 P\n0.982159 0.978606 0.205794 P\n0.482159 0.521394 0.794206 P\n0.982159 0.521394 0.705794 P\n0.482159 0.978606 0.294206 P\n0.017841 0.021394 0.794206 P\n0.517841 0.478606 0.205794 P\n0.585702 0.886915 0.496425 H\n0.085702 0.613085 0.503575 H\n0.414298 0.386915 0.003575 H\n0.914298 0.113085 0.996425 H\n0.414298 0.113085 0.503575 H\n0.914298 0.386915 0.496425 H\n0.585702 0.613085 0.996425 H\n0.085702 0.886915 0.003575 H\n0.285860 0.423882 0.281193 H\n0.785860 0.076118 0.718807 H\n0.714140 0.923882 0.218807 H\n0.214140 0.576118 0.781193 H\n0.714140 0.576118 0.718807 H\n0.214140 0.923882 0.281193 H\n0.285860 0.076118 0.781193 H\n0.785860 0.423882 0.218807 H\n0.590202 0.164177 0.496512 O\n0.090202 0.335823 0.503488 O\n0.409798 0.664177 0.003488 O\n0.909798 0.835823 0.996512 O\n0.409798 0.835823 0.503488 O\n0.909798 0.664177 0.496512 O\n0.590202 0.335823 0.996512 O\n0.090202 0.164177 0.003488 O\n0.846488 0.103990 0.424563 O\n0.346488 0.396010 0.575437 O\n0.153512 0.603990 0.075437 O\n0.653512 0.896010 0.924563 O\n0.153512 0.896010 0.575437 O\n0.653512 0.603990 0.424563 O\n0.846488 0.396010 0.924563 O\n0.346488 0.103990 0.075437 O\n0.849218 0.105819 0.566400 O\n0.349218 0.394181 0.433600 O\n0.150782 0.605819 0.933600 O\n0.650782 0.894181 0.066400 O\n0.150782 0.894181 0.433600 O\n0.650782 0.605819 0.566400 O\n0.849218 0.394181 0.066400 O\n0.349218 0.105819 0.933600 O\n0.708646 0.911944 0.497441 O\n0.208646 0.588056 0.502559 O\n0.291354 0.411944 0.002559 O\n0.791354 0.088056 0.997441 O\n0.291354 0.088056 0.502559 O\n0.791354 0.411944 0.497441 O\n0.708646 0.588056 0.997441 O\n0.208646 0.911944 0.002559 O\n0.076474 0.618837 0.327509 O\n0.576474 0.881163 0.672491 O\n0.923526 0.118837 0.172491 O\n0.423526 0.381163 0.827509 O\n0.923526 0.381163 0.672491 O\n0.423526 0.118837 0.327509 O\n0.076474 0.881163 0.827509 O\n0.576474 0.618837 0.172491 O\n0.171922 0.374153 0.278932 O\n0.671922 0.125847 0.721068 O\n0.828078 0.874153 0.221068 O\n0.328078 0.625847 0.778932 O\n0.828078 0.625847 0.721068 O\n0.328078 0.874153 0.278932 O\n0.171922 0.125847 0.778932 O\n0.671922 0.374153 0.221068 O\n0.941591 0.499326 0.216634 O\n0.441591 0.000674 0.783366 O\n0.058409 0.999326 0.283366 O\n0.558409 0.500674 0.716634 O\n0.058409 0.500674 0.783366 O\n0.558409 0.999326 0.216634 O\n0.941591 0.000674 0.716634 O\n0.441591 0.499326 0.283366 O\n0.909131 0.387746 0.343014 O\n0.409131 0.112254 0.656986 O\n0.090869 0.887746 0.156986 O\n0.590869 0.612254 0.843014 O\n0.090869 0.612254 0.656986 O\n0.590869 0.887746 0.343014 O\n0.909131 0.112254 0.843014 O\n0.409131 0.387746 0.156986 O\n",
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"updated_at": "2021-11-28T01:38:11.930000Z",
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},
{
"id": "mp-1198273",
"created_at": "2022-09-04T14:44:26.984465Z",
"structure_string": "Sr4 P44 H112 N36\n1.0\n0.000000 0.000000 -9.985881\n0.000000 -14.124910 0.000000\n-19.472406 0.000000 0.000000\nSr P H N\n4 44 112 36\ndirect\n0.066095 0.334613 0.180089 Sr\n0.566095 0.665387 0.819911 Sr\n0.566095 0.834613 0.319911 Sr\n0.066095 0.165387 0.680089 Sr\n0.454352 0.129590 0.809175 P\n0.954352 0.870409 0.190825 P\n0.954352 0.629591 0.690825 P\n0.454352 0.370410 0.309175 P\n0.754983 0.351510 0.955001 P\n0.254983 0.648490 0.044999 P\n0.254983 0.851510 0.544999 P\n0.754983 0.148490 0.455001 P\n0.536544 0.042503 0.890981 P\n0.036544 0.957497 0.109019 P\n0.036544 0.542503 0.609019 P\n0.536544 0.457497 0.390981 P\n0.429276 0.253146 0.967980 P\n0.929276 0.746854 0.032020 P\n0.929276 0.753146 0.532020 P\n0.429276 0.246854 0.467980 P\n0.403601 0.096409 0.973254 P\n0.903601 0.903591 0.026746 P\n0.903601 0.596409 0.526746 P\n0.403601 0.403591 0.473254 P\n0.735643 0.108238 0.917790 P\n0.235643 0.891762 0.082210 P\n0.235643 0.608238 0.582210 P\n0.735643 0.391762 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N\n0.618270 0.933917 0.611999 N\n0.618270 0.566083 0.111999 N\n0.118270 0.433917 0.888001 N\n",
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},
{
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"structure_string": "Sr10 P6 Cl2 O24\n1.0\n5.035998 -8.722605 0.000000\n5.035998 8.722605 0.000000\n0.000000 0.000000 7.220869\nSr P Cl O\n10 6 2 24\ndirect\n0.666667 0.333333 0.501946 Sr\n0.666667 0.333333 0.998054 Sr\n0.999466 0.253834 0.250000 Sr\n0.745632 0.999466 0.750000 Sr\n0.253834 0.254368 0.750000 Sr\n0.746166 0.745632 0.250000 Sr\n0.254368 0.000534 0.250000 Sr\n0.000534 0.746166 0.750000 Sr\n0.333333 0.666667 0.001946 Sr\n0.333333 0.666667 0.498054 Sr\n0.408203 0.374358 0.250000 P\n0.033845 0.408203 0.750000 P\n0.374358 0.966155 0.750000 P\n0.591797 0.625642 0.750000 P\n0.625642 0.033845 0.250000 P\n0.966155 0.591797 0.250000 P\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.343360 0.485731 0.250000 O\n0.857629 0.343360 0.750000 O\n0.485731 0.142371 0.750000 O\n0.514269 0.857629 0.250000 O\n0.142371 0.656640 0.250000 O\n0.656640 0.514269 0.750000 O\n0.587687 0.465073 0.250000 O\n0.122613 0.587687 0.750000 O\n0.465073 0.877387 0.750000 O\n0.534927 0.122613 0.250000 O\n0.877387 0.412313 0.250000 O\n0.412313 0.534927 0.750000 O\n0.355681 0.269309 0.075702 O\n0.086372 0.355681 0.575702 O\n0.269309 0.913628 0.575702 O\n0.730691 0.086372 0.075702 O\n0.913628 0.644319 0.075702 O\n0.644319 0.730691 0.575702 O\n0.644319 0.730691 0.924298 O\n0.913628 0.644319 0.424298 O\n0.730691 0.086372 0.424298 O\n0.269309 0.913628 0.924298 O\n0.086372 0.355681 0.924298 O\n0.355681 0.269309 0.424298 O\n",
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{
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"id": "mp-1194096",
"created_at": "2022-09-04T14:40:32.370743Z",
"structure_string": "Sr8 Ni4 Se12 O36\n1.0\n7.173806 -0.004722 -1.987683\n-1.229966 7.418084 7.113182\n1.228633 -7.425685 10.585974\nSr Ni Se O\n8 4 12 36\ndirect\n0.747780 0.488031 0.400519 Sr\n0.747652 0.987917 0.900682 Sr\n0.252218 0.511969 0.599483 Sr\n0.252356 0.012085 0.099316 Sr\n0.871751 0.605733 0.087393 Sr\n0.871586 0.105694 0.587487 Sr\n0.128250 0.394270 0.912605 Sr\n0.128414 0.894306 0.412514 Sr\n0.593599 0.793450 0.458326 Ni\n0.406356 0.206536 0.541700 Ni\n0.593501 0.293838 0.958365 Ni\n0.406483 0.706152 0.041635 Ni\n0.594567 0.621186 0.833792 Se\n0.594614 0.121022 0.333818 Se\n0.405437 0.378811 0.166211 Se\n0.405392 0.878979 0.666184 Se\n0.859176 0.188923 0.104913 Se\n0.859292 0.688874 0.604926 Se\n0.140828 0.811076 0.895086 Se\n0.140707 0.311127 0.395071 Se\n0.735118 0.361507 0.725999 Se\n0.735087 0.861376 0.226014 Se\n0.264884 0.638495 0.273999 Se\n0.264918 0.138627 0.773986 Se\n0.863833 0.352351 0.048675 O\n0.863987 0.852315 0.548764 O\n0.136171 0.647649 0.951324 O\n0.136009 0.147686 0.451232 O\n0.007100 0.151190 0.028773 O\n0.007186 0.651151 0.528780 O\n0.992906 0.848809 0.971227 O\n0.992816 0.348851 0.471219 O\n0.975728 0.424304 0.723618 O\n0.975667 0.924256 0.223544 O\n0.024272 0.575700 0.276381 O\n0.024341 0.075747 0.776455 O\n0.640904 0.102943 0.046207 O\n0.640973 0.602946 0.546187 O\n0.359100 0.897057 0.953791 O\n0.359026 0.397055 0.453810 O\n0.565675 0.729004 0.916143 O\n0.565715 0.229092 0.415947 O\n0.434329 0.270994 0.083857 O\n0.434287 0.770908 0.584053 O\n0.675240 0.762425 0.122846 O\n0.675250 0.262609 0.622815 O\n0.324765 0.237578 0.877152 O\n0.324744 0.737391 0.377181 O\n0.726505 0.247586 0.840006 O\n0.726599 0.747469 0.340031 O\n0.273499 0.752420 0.159991 O\n0.273407 0.252533 0.659965 O\n0.334074 0.498439 0.076377 O\n0.334535 0.998696 0.576230 O\n0.665919 0.501556 0.923628 O\n0.665461 0.001298 0.423770 O\n0.630494 0.461062 0.211092 O\n0.630554 0.960974 0.711174 O\n0.369509 0.538939 0.788907 O\n0.369451 0.039030 0.288826 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Sr",
"Ni",
"Se",
"O"
],
"chemical_system": "Ni-O-Se-Sr",
"density": 4.334518355468434,
"density_atomic": 0.06368593041841183,
"volume": 942.1233168111772,
"volume_molar": 9.455998711858307,
"formula_full": "Sr8 Ni4 Se12 O36",
"formula_reduced": "Sr2Ni(SeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -375.76171882,
"energy_per_atom": -6.262695313666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.86571882,
"band_gap": 3.0767000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.798000Z",
"spacegroup": 2
}
]
}