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{
"id": "mp-1216648",
"created_at": "2022-09-04T14:39:35.933989Z",
"structure_string": "Ti1 Te1 Se1\n1.0\n-1.832766 -3.174500 0.000032\n-3.665581 0.000028 0.000032\n0.000033 0.000019 -6.562024\nTi Te Se\n1 1 1\ndirect\n0.999981 0.999981 0.022291 Ti\n0.333314 0.333314 0.742276 Te\n0.666705 0.666705 0.235433 Se\n",
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{
"id": "mp-1234239",
"created_at": "2022-09-04T14:39:46.194004Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.803197 0.052335 0.049903\n4.324145 -7.561822 -0.004436\n4.313744 -2.542812 -7.139757\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.230526 0.257225 0.255603 Mg\n0.059231 0.647235 0.647054 Fe\n0.449261 0.848848 0.850340 Fe\n0.877433 0.374040 0.374871 Fe\n0.043437 0.990862 0.983505 Co\n0.478992 0.507613 0.509420 Co\n0.620040 0.126284 0.126253 Sb\n0.245743 0.252960 0.553550 P\n0.244494 0.947692 0.252991 P\n0.244243 0.555655 0.947978 P\n0.751758 0.465138 0.037013 P\n0.749396 0.037730 0.746496 P\n0.747781 0.746185 0.467439 P\n0.076985 0.115472 0.300320 O\n0.076617 0.508032 0.115370 O\n0.076887 0.301679 0.505429 O\n0.243877 0.086111 0.741218 O\n0.412304 0.205654 0.379598 O\n0.262863 0.413162 0.568666 O\n0.242406 0.927833 0.086679 O\n0.261231 0.756372 0.413890 O\n0.583624 0.592650 0.971749 O\n0.259568 0.570429 0.756899 O\n0.805245 0.255292 0.042465 O\n0.581835 0.972267 0.851781 O\n0.412881 0.001969 0.205339 O\n0.244519 0.742677 0.927747 O\n0.701951 0.452959 0.237800 O\n0.411936 0.379359 0.002188 O\n0.698085 0.239863 0.608019 O\n0.804313 0.042526 0.897037 O\n0.695712 0.607019 0.456192 O\n0.581348 0.851238 0.594522 O\n0.801503 0.895929 0.258413 O\n0.922855 0.659334 0.516931 O\n0.925914 0.514328 0.898906 O\n0.923204 0.900382 0.660323 O\n",
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"elements": [
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],
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"volume": 477.8754063438932,
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"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
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"spacegroup": 146
},
{
"id": "mp-1212129",
"created_at": "2022-09-04T14:39:47.158589Z",
"structure_string": "Ho2 Hf2 F14\n1.0\n0.000000 -5.730847 0.000000\n-5.879561 0.000000 1.363848\n-0.040568 0.000000 -8.255075\nHo Hf F\n2 2 14\ndirect\n0.698067 0.655481 0.685256 Ho\n0.198067 0.344519 0.314744 Ho\n0.708305 0.810951 0.224018 Hf\n0.208305 0.189049 0.775982 Hf\n0.894921 0.456558 0.478306 F\n0.394921 0.543442 0.521694 F\n0.430213 0.928550 0.770455 F\n0.930213 0.071450 0.229545 F\n0.950429 0.955813 0.758738 F\n0.450429 0.044187 0.241262 F\n0.992579 0.454258 0.788686 F\n0.492579 0.545742 0.211314 F\n0.698473 0.754293 0.976061 F\n0.198473 0.245707 0.023939 F\n0.705837 0.862997 0.472657 F\n0.205837 0.137003 0.527343 F\n0.497536 0.382469 0.782760 F\n0.997536 0.617531 0.217240 F\n",
"nsites": 18,
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"elements": [
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"formula_full": "Ho2 Hf2 F14",
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"formula_anonymous": "ABC7",
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"spacegroup": 4
},
{
"id": "mp-1221172",
"created_at": "2022-09-04T14:39:25.903290Z",
"structure_string": "Na4 Ta1 Al3 P6 O24\n1.0\n8.579214 0.000000 0.000000\n4.282344 7.435810 0.000000\n4.273829 2.472994 7.200439\nNa Ta Al P O\n4 1 3 6 24\ndirect\n0.387563 0.745973 0.754215 Na\n0.751165 0.110663 0.752486 Na\n0.490030 0.501034 0.491657 Na\n0.005632 0.017895 0.989757 Na\n0.861296 0.857686 0.422409 Ta\n0.643823 0.641649 0.071018 Al\n0.148484 0.153180 0.555929 Al\n0.348868 0.352649 0.939875 Al\n0.038855 0.742879 0.760656 P\n0.753482 0.452879 0.759464 P\n0.452747 0.040094 0.758310 P\n0.264703 0.527632 0.242254 P\n0.525898 0.963644 0.246721 P\n0.962214 0.263442 0.250360 P\n0.717410 0.491918 0.927207 O\n0.489269 0.862426 0.924366 O\n0.859563 0.721637 0.924818 O\n0.987286 0.211518 0.434689 O\n0.217133 0.364961 0.416876 O\n0.364988 0.992959 0.427258 O\n0.295278 0.510719 0.062135 O\n0.504858 0.133066 0.069888 O\n0.133988 0.289898 0.079887 O\n0.006337 0.782884 0.580641 O\n0.782669 0.631260 0.582160 O\n0.631701 0.006833 0.581456 O\n0.777376 0.430530 0.237852 O\n0.430463 0.557133 0.233409 O\n0.554538 0.778798 0.235300 O\n0.926586 0.271920 0.735953 O\n0.276293 0.062436 0.732864 O\n0.064947 0.920068 0.740330 O\n0.225600 0.574198 0.767098 O\n0.580574 0.432674 0.763375 O\n0.436787 0.222476 0.766812 O\n0.084538 0.717341 0.257894 O\n0.716015 0.939269 0.260711 O\n0.938541 0.084279 0.261910 O\n",
"nsites": 38,
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"elements": [
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"density": 3.339148679978721,
"density_atomic": 0.08272729725901401,
"volume": 459.34052312895426,
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"formula_full": "Na4 Ta1 Al3 P6 O24",
"formula_reduced": "Na4TaAl3(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-1211517",
"created_at": "2022-09-04T14:39:34.646104Z",
"structure_string": "K2 Lu2 C4 O12\n1.0\n4.699962 4.230850 0.000000\n-4.699962 4.230850 0.000000\n0.000000 2.433793 6.416380\nK Lu C O\n2 2 4 12\ndirect\n0.620318 0.379682 0.750000 K\n0.379682 0.620318 0.250000 K\n0.095479 0.904521 0.750000 Lu\n0.904521 0.095479 0.250000 Lu\n0.645672 0.890522 0.755951 C\n0.354328 0.109478 0.244049 C\n0.109478 0.354328 0.744049 C\n0.890522 0.645672 0.255951 C\n0.439747 0.895280 0.778787 O\n0.560253 0.104720 0.221213 O\n0.104720 0.560253 0.721213 O\n0.895280 0.439747 0.278787 O\n0.718657 0.750113 0.883507 O\n0.281343 0.249887 0.116493 O\n0.249887 0.281343 0.616493 O\n0.750113 0.718657 0.383507 O\n0.798983 0.034681 0.604348 O\n0.201017 0.965319 0.395652 O\n0.965319 0.201017 0.895652 O\n0.034681 0.798983 0.104348 O\n",
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"formula_full": "K2 Lu2 C4 O12",
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"energy": -159.07990632,
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},
{
"id": "mp-753724",
"created_at": "2022-09-04T14:39:37.349151Z",
"structure_string": "Li3 Ni5 O1 F11\n1.0\n5.103266 -0.025348 0.044230\n-2.520434 1.511710 4.639976\n2.626669 -7.418278 4.655127\nLi Ni O F\n3 5 1 11\ndirect\n0.019500 0.533038 0.500516 Li\n0.503676 0.265197 0.258584 Li\n0.528006 0.793253 0.767420 Li\n0.308844 0.747767 0.149085 Ni\n0.982785 0.991827 0.996697 Ni\n0.313333 0.276364 0.647710 Ni\n0.810013 0.014388 0.407154 Ni\n0.778270 0.510487 0.903497 Ni\n0.602673 0.755691 0.957168 O\n0.087547 0.842356 0.348834 F\n0.203970 0.399388 0.299165 F\n0.215757 0.916753 0.789437 F\n0.387151 0.147925 0.043448 F\n0.409583 0.657831 0.539012 F\n0.081453 0.350090 0.851830 F\n0.903855 0.589250 0.104704 F\n0.585475 0.241704 0.452232 F\n0.710410 0.003984 0.206795 F\n0.704372 0.492243 0.698947 F\n0.913090 0.094866 0.602642 F\n",
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"formula_full": "Li3 Ni5 O1 F11",
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{
"id": "mp-1112418",
"created_at": "2022-09-04T14:39:17.641831Z",
"structure_string": "K2 Sb1 Au1 Br6\n1.0\n0.000000 5.618338 5.618338\n5.618338 0.000000 5.618338\n5.618338 5.618338 0.000000\nK Sb Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.749211 0.250789 0.250789 Br\n0.250789 0.250789 0.749211 Br\n0.250789 0.749211 0.749211 Br\n0.250789 0.749211 0.250789 Br\n0.749211 0.250789 0.749211 Br\n0.749211 0.749211 0.250789 Br\n",
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{
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"created_at": "2022-09-04T14:39:28.991980Z",
"structure_string": "Th2 H4 S6 O24\n1.0\n5.790092 0.000000 0.000000\n0.159595 9.232830 0.000000\n0.358912 4.131316 8.879437\nTh H S O\n2 4 6 24\ndirect\n0.747100 0.320902 0.827094 Th\n0.252900 0.679098 0.172906 Th\n0.665769 0.786591 0.584437 H\n0.334231 0.213409 0.415563 H\n0.078756 0.821585 0.725607 H\n0.921244 0.178415 0.274393 H\n0.763966 0.878094 0.908994 S\n0.236034 0.121906 0.091006 S\n0.753557 0.694652 0.422299 S\n0.246443 0.305348 0.577701 S\n0.253579 0.597023 0.815771 S\n0.746421 0.402977 0.184229 S\n0.809368 0.858733 0.769382 O\n0.190632 0.141267 0.230618 O\n0.705980 0.045442 0.878673 O\n0.294020 0.954558 0.121327 O\n0.027832 0.172204 0.995830 O\n0.972168 0.827796 0.004170 O\n0.433657 0.224114 0.001826 O\n0.566343 0.775886 0.998174 O\n0.766586 0.542062 0.552727 O\n0.233414 0.457938 0.447273 O\n0.557076 0.706593 0.328206 O\n0.442924 0.293407 0.671794 O\n0.968715 0.740359 0.330738 O\n0.031285 0.259641 0.669262 O\n0.721715 0.830665 0.478490 O\n0.278285 0.169335 0.521510 O\n0.229374 0.577963 0.971283 O\n0.770626 0.422037 0.028717 O\n0.071556 0.511380 0.779269 O\n0.928444 0.488620 0.220731 O\n0.484417 0.555405 0.776223 O\n0.515583 0.444595 0.223777 O\n0.234255 0.778188 0.707853 O\n0.765745 0.221812 0.292147 O\n",
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"formula_full": "Th2 H4 S6 O24",
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{
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"created_at": "2022-09-04T14:39:39.473591Z",
"structure_string": "La4 Ti4 N4 O8\n1.0\n5.563767 0.000000 0.000000\n0.000000 5.575184 0.000000\n0.000000 0.012535 8.069109\nLa Ti N O\n4 4 4 8\ndirect\n0.006480 0.748517 0.242026 La\n0.004432 0.755382 0.757673 La\n0.506480 0.251483 0.757974 La\n0.504432 0.244618 0.242327 La\n0.007346 0.264577 0.002543 Ti\n0.003670 0.247387 0.485025 Ti\n0.507346 0.735423 0.997457 Ti\n0.503670 0.752613 0.514975 Ti\n0.796294 0.551140 0.999951 N\n0.000748 0.241566 0.253285 N\n0.296294 0.448860 0.000049 N\n0.500748 0.758434 0.746715 N\n0.696500 0.445312 0.499050 O\n0.679440 0.060140 0.999828 O\n0.809204 0.941280 0.498455 O\n0.995944 0.231032 0.749224 O\n0.196500 0.554688 0.500950 O\n0.179440 0.939860 0.000172 O\n0.309204 0.058720 0.501545 O\n0.495944 0.768968 0.250776 O\n",
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"formula_full": "La4 Ti4 N4 O8",
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{
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