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{
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{
"id": "mp-1235849",
"created_at": "2022-09-04T14:47:42.145846Z",
"structure_string": "Li1 Pr2 Zn2 P2 O2\n1.0\n3.966921 -0.072075 9.653908\n1.847645 3.511106 9.653908\n-0.121860 -0.072075 10.436453\nLi Pr Zn P O\n1 2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.617948 0.617948 0.617948 Pr\n0.382052 0.382052 0.382052 Pr\n0.202791 0.202791 0.202791 Zn\n0.797209 0.797209 0.797209 Zn\n0.117066 0.117066 0.117066 P\n0.882934 0.882934 0.882934 P\n0.695559 0.695559 0.695559 O\n0.304441 0.304441 0.304441 O\n",
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"elements": [
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{
"id": "mp-1185854",
"created_at": "2022-09-04T14:39:36.992388Z",
"structure_string": "Mg2 Au4\n1.0\n1.539480 5.128738 0.000000\n-1.539480 5.128738 0.000000\n0.000000 2.684129 6.893903\nMg Au\n2 4\ndirect\n0.018492 0.018492 0.731791 Mg\n0.981508 0.981508 0.268209 Mg\n0.650035 0.650035 0.944230 Au\n0.349965 0.349965 0.055770 Au\n0.664784 0.664784 0.399964 Au\n0.335216 0.335216 0.600036 Au\n",
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{
"id": "mp-531590",
"created_at": "2022-09-04T14:48:22.891489Z",
"structure_string": "Sr2 Al44 O68\n1.0\n11.302816 0.000000 0.000000\n0.000000 9.785260 0.000000\n0.000000 3.243311 11.404622\nSr Al O\n2 44 68\ndirect\n0.250000 0.695046 0.480438 Sr\n0.750000 0.304954 0.519562 Sr\n0.000000 0.000000 0.000000 Al\n0.124468 0.343122 0.216250 Al\n0.000341 0.095720 0.216235 Al\n0.250000 0.499839 0.001612 Al\n0.999989 0.449718 0.649970 Al\n0.124711 0.847296 0.207776 Al\n0.375289 0.847296 0.207776 Al\n0.250000 0.596894 0.210704 Al\n0.500000 0.000000 0.000000 Al\n0.999040 0.649788 0.049620 Al\n0.250000 0.851083 0.947329 Al\n0.123323 0.654570 0.789169 Al\n0.250000 0.948081 0.647575 Al\n0.250000 0.048020 0.352788 Al\n0.375532 0.343122 0.216250 Al\n0.623323 0.345430 0.210831 Al\n0.499659 0.095720 0.216235 Al\n0.750000 0.500161 0.998388 Al\n0.250000 0.150759 0.049351 Al\n0.499040 0.350212 0.950380 Al\n0.250000 0.401778 0.788387 Al\n0.126502 0.154834 0.783099 Al\n0.373498 0.154834 0.783099 Al\n0.500011 0.449718 0.649970 Al\n0.499989 0.550282 0.350030 Al\n0.873498 0.845166 0.216901 Al\n0.626502 0.845166 0.216901 Al\n0.750000 0.598222 0.211613 Al\n0.500960 0.649788 0.049620 Al\n0.750000 0.849241 0.950649 Al\n0.500341 0.904280 0.783765 Al\n0.376677 0.654570 0.789169 Al\n0.624468 0.656878 0.783750 Al\n0.750000 0.951980 0.647212 Al\n0.750000 0.051919 0.352425 Al\n0.876677 0.345430 0.210831 Al\n0.750000 0.148917 0.052671 Al\n0.000960 0.350212 0.950380 Al\n0.750000 0.403106 0.789296 Al\n0.875289 0.152704 0.792224 Al\n0.624711 0.152704 0.792224 Al\n0.000011 0.550282 0.350030 Al\n0.999659 0.904280 0.783765 Al\n0.875532 0.656878 0.783750 Al\n0.998380 0.095084 0.717390 O\n0.133309 0.455888 0.900768 O\n0.998184 0.190799 0.900775 O\n0.250000 0.595773 0.712582 O\n0.125527 0.346409 0.712242 O\n0.000000 0.500000 0.500000 O\n0.130070 0.655929 0.295888 O\n0.999153 0.403596 0.288235 O\n0.250000 0.795865 0.109368 O\n0.132268 0.547681 0.099952 O\n0.117468 0.955576 0.900058 O\n0.382532 0.955576 0.900058 O\n0.250000 0.688653 0.900394 O\n0.998608 0.703263 0.889567 O\n0.501620 0.095084 0.717390 O\n0.250000 0.097541 0.706536 O\n0.124490 0.844033 0.712398 O\n0.375510 0.844033 0.712398 O\n0.250000 0.954239 0.499825 O\n0.374692 0.152969 0.290746 O\n0.125308 0.152969 0.290746 O\n0.250000 0.897867 0.289741 O\n0.498608 0.296737 0.110433 O\n0.250000 0.310523 0.099169 O\n0.118534 0.044814 0.098832 O\n0.381466 0.044814 0.098832 O\n0.366691 0.455888 0.900768 O\n0.632268 0.452319 0.900048 O\n0.501816 0.190799 0.900775 O\n0.250000 0.203137 0.888758 O\n0.750000 0.592503 0.717452 O\n0.499153 0.596404 0.711765 O\n0.374473 0.346409 0.712242 O\n0.630070 0.344071 0.704112 O\n0.500000 0.500000 0.500000 O\n0.369930 0.655929 0.295888 O\n0.625527 0.653591 0.287758 O\n0.500847 0.403596 0.288235 O\n0.250000 0.407497 0.282548 O\n0.750000 0.796863 0.111242 O\n0.498184 0.809201 0.099225 O\n0.367732 0.547681 0.099952 O\n0.633309 0.544112 0.099232 O\n0.618534 0.955186 0.901168 O\n0.881466 0.955186 0.901168 O\n0.750000 0.689477 0.900831 O\n0.501392 0.703263 0.889567 O\n0.750000 0.102133 0.710259 O\n0.874692 0.847031 0.709254 O\n0.625308 0.847031 0.709254 O\n0.750000 0.045761 0.500175 O\n0.624490 0.155967 0.287602 O\n0.875510 0.155967 0.287602 O\n0.750000 0.902459 0.293464 O\n0.498380 0.904916 0.282610 O\n0.001392 0.296737 0.110433 O\n0.750000 0.311347 0.099606 O\n0.882532 0.044424 0.099942 O\n0.617468 0.044424 0.099942 O\n0.867732 0.452319 0.900048 O\n0.750000 0.204135 0.890632 O\n0.000847 0.596404 0.711765 O\n0.869930 0.344071 0.704112 O\n0.874473 0.653591 0.287758 O\n0.750000 0.404227 0.287418 O\n0.001816 0.809201 0.099225 O\n0.866691 0.544112 0.099232 O\n0.001620 0.904916 0.282610 O\n",
"nsites": 114,
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"elements": [
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],
"chemical_system": "Al-O-Sr",
"density": 3.2258475293959585,
"density_atomic": 0.09037845827268913,
"volume": 1261.36252132162,
"volume_molar": 6.663247941041489,
"formula_full": "Sr2 Al44 O68",
"formula_reduced": "SrAl22O34",
"formula_anonymous": "AB22C34",
"energy": -894.64601516,
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"spacegroup": 11
},
{
"id": "mp-867774",
"created_at": "2022-09-04T14:42:47.635672Z",
"structure_string": "Ta2 Cr1 Os1\n1.0\n0.000000 3.147140 3.147140\n3.147140 0.000000 3.147140\n3.147140 3.147140 0.000000\nTa Cr Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Os\n",
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"elements": [
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],
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"density": 16.091460520808138,
"density_atomic": 0.06416257827437519,
"volume": 62.34163444765268,
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"formula_full": "Ta2 Cr1 Os1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-1175979",
"created_at": "2022-09-04T14:39:23.207803Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.129949 0.000000 0.000000\n2.394358 7.312153 0.000000\n0.828262 0.787902 7.708611\nLi Mn Co O\n9 2 5 16\ndirect\n0.502259 0.939885 0.192958 Li\n0.500523 0.557144 0.324624 Li\n0.507334 0.807198 0.564727 Li\n0.499529 0.447996 0.671579 Li\n0.501198 0.686005 0.934560 Li\n0.496886 0.313352 0.062912 Li\n0.492947 0.188003 0.439356 Li\n0.497121 0.062216 0.810091 Li\n0.000877 0.502533 0.496785 Li\n0.995342 0.000891 0.002934 Mn\n0.003823 0.623216 0.126186 Mn\n0.991682 0.257555 0.259350 Co\n0.004535 0.868459 0.380078 Co\n0.997103 0.126215 0.622956 Co\n0.004028 0.739286 0.742707 Co\n0.003437 0.374764 0.866249 Co\n0.217773 0.153997 0.036057 O\n0.223282 0.788157 0.146566 O\n0.229990 0.034210 0.403740 O\n0.243295 0.669467 0.533558 O\n0.217523 0.910307 0.794616 O\n0.229008 0.536884 0.914503 O\n0.230933 0.420558 0.263898 O\n0.226571 0.274606 0.667811 O\n0.780549 0.720691 0.329015 O\n0.764092 0.329879 0.460178 O\n0.767018 0.596900 0.727787 O\n0.770215 0.203787 0.854370 O\n0.778336 0.474352 0.089931 O\n0.771685 0.088231 0.207558 O\n0.771125 0.965448 0.594568 O\n0.779982 0.837812 0.977791 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Sr4 Ta4 N4 O8\n1.0\n8.067418 0.000000 0.000000\n0.000000 5.774524 0.000000\n0.000000 0.038846 5.795113\nSr Ta N O\n4 4 4 8\ndirect\n0.753005 0.995670 0.995143 Sr\n0.751123 0.494554 0.494283 Sr\n0.251123 0.505446 0.505717 Sr\n0.253005 0.004330 0.004857 Sr\n0.501505 0.995833 0.516421 Ta\n0.001505 0.004167 0.483579 Ta\n0.002029 0.504635 0.016433 Ta\n0.502029 0.495365 0.983567 Ta\n0.999982 0.763607 0.233773 N\n0.525437 0.736573 0.733711 N\n0.025437 0.263427 0.266289 N\n0.499982 0.236393 0.766227 N\n0.498389 0.777267 0.228556 O\n0.749098 0.474367 0.030736 O\n0.249274 0.970543 0.526759 O\n0.970157 0.723304 0.729491 O\n0.470157 0.276696 0.270509 O\n0.249098 0.525633 0.969264 O\n0.749274 0.029457 0.473241 O\n0.998389 0.222733 0.771444 O\n",
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"formula_full": "Sr4 Ta4 N4 O8",
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{
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"structure_string": "Cr1 Si2\n1.0\n-1.541466 1.541466 3.767757\n1.541466 -1.541466 3.767757\n1.541466 1.541466 -3.767757\nCr Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.662965 0.662965 0.000000 Si\n0.337035 0.337035 0.000000 Si\n",
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{
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"structure_string": "Bi4 O8\n1.0\n2.640809 6.276017 0.000000\n-2.640809 6.276017 0.000000\n0.000000 1.759621 5.397648\nBi O\n4 8\ndirect\n0.270894 0.729106 0.750000 Bi\n0.729106 0.270894 0.250000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.493318 0.321325 0.978316 O\n0.236420 0.114894 0.349877 O\n0.763580 0.885106 0.650123 O\n0.885106 0.763580 0.150123 O\n0.114894 0.236420 0.849877 O\n0.321325 0.493318 0.478316 O\n0.678675 0.506682 0.521684 O\n0.506682 0.678675 0.021684 O\n",
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{
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"structure_string": "Yb8 Re4 C8\n1.0\n5.166473 0.000000 0.000000\n0.000000 6.715074 0.000000\n0.000000 0.000000 10.025027\nYb Re C\n8 4 8\ndirect\n0.250000 0.693732 0.543967 Yb\n0.750000 0.306268 0.456033 Yb\n0.750000 0.806268 0.043967 Yb\n0.250000 0.193732 0.956033 Yb\n0.250000 0.530438 0.223374 Yb\n0.750000 0.469562 0.776626 Yb\n0.750000 0.969562 0.723374 Yb\n0.250000 0.030438 0.276626 Yb\n0.250000 0.744508 0.851054 Re\n0.750000 0.255492 0.148946 Re\n0.750000 0.755492 0.351054 Re\n0.250000 0.244508 0.648946 Re\n0.250000 0.477204 0.766091 C\n0.750000 0.522796 0.233909 C\n0.750000 0.022796 0.266091 C\n0.250000 0.977204 0.733909 C\n0.250000 0.802901 0.032080 C\n0.750000 0.197099 0.967920 C\n0.750000 0.697099 0.532080 C\n0.250000 0.302901 0.467920 C\n",
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{
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"updated_at": "2021-11-28T01:37:24.787000Z",
"spacegroup": 8
},
{
"id": "mp-1028322",
"created_at": "2022-09-04T14:46:03.218967Z",
"structure_string": "Mg14 Al1 C1\n1.0\n6.315533 -0.117804 0.000000\n-3.259787 5.646117 0.000000\n0.000000 0.000000 9.705828\nMg Al C\n14 1 1\ndirect\n0.175927 0.337963 0.625000 Mg\n0.174226 0.837113 0.625000 Mg\n0.736706 0.376150 0.125000 Mg\n0.662949 0.335804 0.625000 Mg\n0.736706 0.860555 0.125000 Mg\n0.662949 0.827144 0.625000 Mg\n0.320251 0.144902 0.340331 Mg\n0.320251 0.144902 0.909669 Mg\n0.320251 0.675350 0.340331 Mg\n0.320251 0.675350 0.909669 Mg\n0.833463 0.166732 0.375522 Mg\n0.833463 0.166732 0.874478 Mg\n0.843131 0.671566 0.365939 Mg\n0.843131 0.671566 0.884061 Mg\n0.176465 0.338232 0.125000 Al\n0.039877 0.769938 0.125000 C\n",
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"elements": [
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],
"chemical_system": "Al-C-Mg",
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"formula_full": "Mg14 Al1 C1",
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"updated_at": "2021-11-28T01:37:16.393000Z",
"spacegroup": 38
},
{
"id": "mp-1032906",
"created_at": "2022-09-04T14:41:05.128075Z",
"structure_string": "Y1 Mg6 Si1 O8\n1.0\n9.538925 0.000000 0.000000\n0.000000 4.376770 0.000000\n0.000000 0.000000 4.376770\nY Mg Si O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Y\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.276691 -0.000000 0.500000 Mg\n0.723309 0.000000 0.500000 Mg\n0.276691 0.500000 -0.000000 Mg\n0.723309 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Si\n0.257152 -0.000000 0.000000 O\n0.742848 0.000000 -0.000000 O\n0.289728 0.500000 0.500000 O\n0.710272 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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],
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"volume": 182.72875031356062,
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"formula_full": "Y1 Mg6 Si1 O8",
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"updated_at": "2021-11-28T01:35:17.274000Z",
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}
]
}