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{
"id": "mp-647391",
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"structure_string": "Ce4 P20 O56\n1.0\n8.946579 0.000000 0.000000\n0.000000 9.223175 0.000000\n0.000000 0.000000 13.274916\nCe P O\n4 20 56\ndirect\n0.776934 0.188905 0.000000 Ce\n0.776934 0.311095 0.500000 Ce\n0.223066 0.811095 0.000000 Ce\n0.223066 0.688905 0.500000 Ce\n0.186958 0.252821 0.500000 P\n0.813042 0.747179 0.500000 P\n0.735690 0.950238 0.663205 P\n0.500000 0.500000 0.676133 P\n0.186958 0.247179 0.000000 P\n0.264310 0.049762 0.663205 P\n0.000000 0.000000 0.793898 P\n0.735690 0.549762 0.163205 P\n0.500000 0.500000 0.323867 P\n0.264310 0.450238 0.163205 P\n0.813042 0.752821 0.000000 P\n0.000000 0.500000 0.293898 P\n0.264310 0.450238 0.836795 P\n0.000000 0.500000 0.706102 P\n0.500000 0.000000 0.176133 P\n0.735690 0.950238 0.336795 P\n0.500000 0.000000 0.823867 P\n0.735690 0.549762 0.836795 P\n0.264310 0.049762 0.336795 P\n0.000000 0.000000 0.206102 P\n0.914075 0.114512 0.847546 O\n0.274749 0.907863 0.612608 O\n0.034689 0.186738 0.500000 O\n0.286500 0.187278 0.593472 O\n0.725251 0.092137 0.387392 O\n0.612488 0.917939 0.254976 O\n0.713500 0.687278 0.093472 O\n0.109553 0.415040 0.784366 O\n0.890447 0.584960 0.784366 O\n0.890447 0.915040 0.715634 O\n0.965311 0.686738 0.000000 O\n0.387512 0.417939 0.245024 O\n0.387512 0.417939 0.754976 O\n0.274749 0.907863 0.387392 O\n0.085925 0.614512 0.347546 O\n0.580501 0.382591 0.621668 O\n0.914075 0.385488 0.347546 O\n0.419499 0.882591 0.878332 O\n0.210953 0.087720 0.000000 O\n0.789047 0.587720 0.500000 O\n0.419499 0.617409 0.621668 O\n0.725251 0.407863 0.887392 O\n0.612488 0.917939 0.745024 O\n0.109553 0.415040 0.215634 O\n0.387512 0.082061 0.745024 O\n0.725251 0.407863 0.112608 O\n0.789047 0.912280 0.000000 O\n0.713500 0.687278 0.906528 O\n0.713500 0.812722 0.406528 O\n0.419499 0.617409 0.378332 O\n0.914075 0.385488 0.652454 O\n0.419499 0.882591 0.121668 O\n0.580501 0.382591 0.378332 O\n0.286500 0.312722 0.093472 O\n0.612488 0.582061 0.754976 O\n0.274749 0.592137 0.112608 O\n0.965311 0.813262 0.500000 O\n0.286500 0.187278 0.406528 O\n0.034689 0.313262 0.000000 O\n0.286500 0.312722 0.906528 O\n0.274749 0.592137 0.887392 O\n0.713500 0.812722 0.593472 O\n0.890447 0.915040 0.284366 O\n0.210953 0.412280 0.500000 O\n0.085925 0.885488 0.847546 O\n0.725251 0.092137 0.612608 O\n0.890447 0.584960 0.215634 O\n0.109553 0.084960 0.284366 O\n0.580501 0.117409 0.121668 O\n0.612488 0.582061 0.245024 O\n0.387512 0.082061 0.254976 O\n0.085925 0.885488 0.152454 O\n0.914075 0.114512 0.152454 O\n0.109553 0.084960 0.715634 O\n0.085925 0.614512 0.652454 O\n0.580501 0.117409 0.878332 O\n",
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"elements": [
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"volume": 1095.3911601919576,
"volume_molar": 8.245749692419597,
"formula_full": "Ce4 P20 O56",
"formula_reduced": "CeP5O14",
"formula_anonymous": "AB5C14",
"energy": -634.5007375399999,
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"spacegroup": 53
},
{
"id": "mp-769702",
"created_at": "2022-09-04T14:47:28.087386Z",
"structure_string": "Li1 Mn4 O8\n1.0\n2.911102 5.179310 0.000000\n-2.911102 5.179310 0.000000\n0.000000 3.447272 4.963057\nLi Mn O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.230576 0.723943 0.806807 O\n0.742198 0.742198 0.213633 O\n0.729631 0.729631 0.802712 O\n0.723943 0.230576 0.806807 O\n0.276057 0.769424 0.193193 O\n0.270369 0.270369 0.197288 O\n0.257802 0.257802 0.786367 O\n0.769424 0.276057 0.193193 O\n",
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"volume": 149.66098085339388,
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"formula_full": "Li1 Mn4 O8",
"formula_reduced": "LiMn4O8",
"formula_anonymous": "AB4C8",
"energy": -103.10651881,
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{
"id": "mp-1104577",
"created_at": "2022-09-04T14:42:46.036695Z",
"structure_string": "Mo6 S8\n1.0\n6.378880 0.000000 0.000000\n-1.596689 6.464796 0.000000\n-3.172508 -2.516546 5.555660\nMo S\n6 8\ndirect\n0.714837 0.998804 0.496644 Mo\n0.285163 0.001196 0.503356 Mo\n0.548662 0.517042 0.820394 Mo\n0.451338 0.482958 0.179606 Mo\n0.023403 0.513496 0.808841 Mo\n0.976597 0.486504 0.191159 Mo\n0.469024 0.786298 0.053033 S\n0.530976 0.213702 0.946967 S\n0.945889 0.732140 0.527183 S\n0.054111 0.267860 0.472817 S\n0.015155 0.205392 0.934762 S\n0.984845 0.794608 0.065238 S\n0.555499 0.287803 0.469362 S\n0.444501 0.712197 0.530638 S\n",
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"volume": 229.10518436582598,
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"formula_full": "Mo6 S8",
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"updated_at": "2021-11-28T01:35:52.993000Z",
"spacegroup": 2
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{
"id": "mp-1205377",
"created_at": "2022-09-04T14:39:45.597589Z",
"structure_string": "Nb3 Fe3 B3\n1.0\n0.000000 0.000000 -2.842046\n-3.394590 -5.879602 0.000000\n-3.424155 5.896671 0.000000\nNb Fe B\n3 3 3\ndirect\n0.000000 0.563160 0.000000 Nb\n0.000000 0.436610 0.434847 Nb\n0.000000 0.001763 0.565153 Nb\n0.000000 0.208256 0.000000 Fe\n0.000000 0.789350 0.791231 Fe\n0.000000 0.998118 0.208769 Fe\n0.500000 0.334847 0.666631 B\n0.500000 0.668216 0.333369 B\n0.500000 0.999581 0.000000 B\n",
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"chemical_system": "B-Fe-Nb",
"density": 6.966107390365112,
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"volume": 114.10658092185423,
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"formula_full": "Nb3 Fe3 B3",
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"formula_anonymous": "ABC",
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{
"id": "mp-754545",
"created_at": "2022-09-04T14:43:09.833565Z",
"structure_string": "Nd1 O1\n1.0\n0.000000 2.525817 2.525817\n2.525817 0.000000 2.525817\n2.525817 2.525817 0.000000\nNd O\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 O\n",
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"density": 8.25635173982916,
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"volume": 32.22816967729903,
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"spacegroup": 225
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{
"id": "mp-631560",
"created_at": "2022-09-04T14:45:55.727308Z",
"structure_string": "Sr1 Mn1 Re2\n1.0\n0.000000 3.224089 3.224089\n3.224089 0.000000 3.224089\n3.224089 3.224089 0.000000\nSr Mn Re\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Re\n0.750000 0.750000 0.750000 Re\n",
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"density": 12.757973344201735,
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"formula_full": "Sr1 Mn1 Re2",
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{
"id": "mp-1076628",
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"structure_string": "Sr3 Ca5 Ti3 Mn5 O24\n1.0\n7.699414 0.000000 0.000000\n0.000734 -7.731932 0.000000\n0.000950 -0.000488 -7.734299\nSr Ca Ti Mn O\n3 5 3 5 24\ndirect\n0.245572 0.751619 0.248377 Sr\n0.754477 0.751607 0.248510 Sr\n0.754993 0.751515 0.751422 Sr\n0.241890 0.247746 0.247725 Ca\n0.757943 0.247720 0.247688 Ca\n0.242697 0.752366 0.752237 Ca\n0.242088 0.247460 0.752437 Ca\n0.757778 0.247692 0.752387 Ca\n0.498571 0.495571 0.999156 Ti\n0.498549 0.002566 0.501516 Ti\n0.498503 0.497417 0.500887 Ti\n0.000519 0.001624 0.999436 Mn\n0.499104 0.001251 0.999588 Mn\n0.000266 0.497779 0.999294 Mn\n0.000261 0.002062 0.500795 Mn\n0.000259 0.497883 0.500757 Mn\n0.000504 0.007826 0.249872 O\n0.499207 0.005377 0.246706 O\n0.000227 0.492244 0.249683 O\n0.499241 0.495594 0.249683 O\n0.003690 0.004786 0.750026 O\n0.497926 0.003870 0.753231 O\n0.004034 0.495353 0.750311 O\n0.498411 0.496548 0.750251 O\n0.003827 0.750239 0.996278 O\n0.497691 0.753391 0.997579 O\n0.000552 0.250030 0.999408 O\n0.499160 0.246727 0.999126 O\n0.004121 0.750346 0.503701 O\n0.498187 0.750427 0.501887 O\n0.000258 0.249704 0.500512 O\n0.499180 0.249811 0.500889 O\n0.250050 0.004640 0.996320 O\n0.750093 0.007857 0.999524 O\n0.246666 0.496298 0.997836 O\n0.753380 0.494813 0.999251 O\n0.246652 0.003772 0.502099 O\n0.753364 0.005314 0.500742 O\n0.246681 0.496289 0.502093 O\n0.753429 0.494869 0.500783 O\n",
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"formula_full": "Sr3 Ca5 Ti3 Mn5 O24",
"formula_reduced": "Sr3Ca5Ti3Mn5O24",
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{
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"created_at": "2022-09-04T14:41:11.927015Z",
"structure_string": "K1 Na1 W2 O6\n1.0\n4.007517 0.000000 0.000000\n0.000000 4.007517 0.000000\n0.000000 0.000000 7.955888\nK Na W O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.248658 W\n0.000000 0.000000 0.751342 W\n0.500000 0.000000 0.247178 O\n0.500000 0.000000 0.752822 O\n0.000000 0.500000 0.247178 O\n0.000000 0.500000 0.752822 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "K1 Na1 W2 O6",
"formula_reduced": "KNa(WO3)2",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-754763",
"created_at": "2022-09-04T14:45:53.308757Z",
"structure_string": "Li4 V4 B4 O16\n1.0\n9.573678 0.002047 -0.001302\n-4.785326 6.903567 0.000771\n-0.000711 0.000095 5.200003\nLi V B O\n4 4 4 16\ndirect\n0.231148 0.506219 0.771753 Li\n0.274905 0.506213 0.271875 Li\n0.725141 0.493813 0.271921 Li\n0.768786 0.493831 0.771906 Li\n0.129157 0.804316 0.466094 V\n0.325044 0.195910 0.965978 V\n0.674911 0.804037 0.965990 V\n0.870902 0.195684 0.466204 V\n0.193436 0.770886 0.018449 B\n0.577174 0.770718 0.518224 B\n0.422700 0.229226 0.518262 B\n0.806634 0.229178 0.018436 B\n0.191137 0.929073 0.105554 O\n0.195198 0.721137 0.771120 O\n0.188735 0.667565 0.229499 O\n0.081047 0.315228 0.504317 O\n0.234510 0.315590 0.004278 O\n0.262263 0.071210 0.605484 O\n0.478611 0.667435 0.729239 O\n0.525721 0.721087 0.270858 O\n0.474216 0.278880 0.270931 O\n0.521299 0.332504 0.729267 O\n0.737629 0.928741 0.605572 O\n0.765505 0.684334 0.004332 O\n0.919054 0.684723 0.504322 O\n0.811513 0.332622 0.229430 O\n0.804883 0.278972 0.771074 O\n0.808741 0.070867 0.105593 O\n",
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{
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"formula_full": "Na4 Yb4 Ti4 Nb4 O24 F4",
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{
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"structure_string": "Sr1 Ce1 Al1 O4\n1.0\n-1.882339 1.882339 6.245627\n1.882339 -1.882339 6.245627\n1.882339 1.882339 -6.245627\nSr Ce Al O\n1 1 1 4\ndirect\n0.643279 0.643279 0.000000 Sr\n0.356889 0.356889 0.000000 Ce\n0.003239 0.003239 0.000000 Al\n0.995365 0.495365 0.500000 O\n0.495365 0.995365 0.500000 O\n0.839326 0.839326 0.000000 O\n0.166537 0.166537 0.000000 O\n",
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"density_atomic": 0.07907993869918105,
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"formula_full": "Sr1 Ce1 Al1 O4",
"formula_reduced": "SrCeAlO4",
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},
{
"id": "mp-1273519",
"created_at": "2022-09-04T14:39:57.724017Z",
"structure_string": "Mg4 V4 P4 O20\n1.0\n3.469538 -0.009166 -3.992336\n3.185755 -6.361610 0.032163\n-7.699934 -6.452457 -4.320976\nMg V P O\n4 4 4 20\ndirect\n0.557838 0.936191 0.310376 Mg\n0.058164 0.435059 0.810281 Mg\n0.441466 0.047064 0.691199 Mg\n0.941696 0.547460 0.191186 Mg\n0.999799 0.991569 0.500719 V\n0.999828 0.491348 0.500734 V\n0.499978 0.491458 0.000577 V\n0.499608 0.991471 0.000797 V\n0.518297 0.560395 0.691643 P\n0.018216 0.060838 0.191646 P\n0.481491 0.422471 0.309707 P\n0.981308 0.922227 0.809632 P\n0.306989 0.448887 0.673284 O\n0.806967 0.949255 0.173267 O\n0.378965 0.793844 0.634427 O\n0.879288 0.294102 0.134267 O\n0.693195 0.533710 0.328341 O\n0.192458 0.033971 0.828304 O\n0.620772 0.189118 0.366898 O\n0.121324 0.688969 0.866667 O\n0.337808 0.474781 0.163813 O\n0.837452 0.975048 0.663736 O\n0.732189 0.006921 0.864560 O\n0.232526 0.507923 0.364608 O\n0.662365 0.507857 0.837544 O\n0.161460 0.008719 0.337583 O\n0.267424 0.975498 0.136840 O\n0.766928 0.475032 0.636468 O\n0.138852 0.198705 0.542874 O\n0.638783 0.698715 0.042894 O\n0.860630 0.784359 0.458408 O\n0.361177 0.284235 0.958520 O\n",
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"formula_full": "Mg4 V4 P4 O20",
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}
]
}