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{
"id": "mp-32629",
"created_at": "2022-09-04T14:48:16.149399Z",
"structure_string": "Ce16 S24\n1.0\n-4.263723 4.263723 12.767131\n4.263723 -4.263723 12.767131\n4.263723 4.263723 -12.767131\nCe S\n16 24\ndirect\n0.848173 0.954632 0.381323 Ce\n0.165531 0.165531 0.000000 Ce\n0.875000 0.505345 0.130345 Ce\n0.584469 0.084469 0.500000 Ce\n0.176691 0.295368 0.393541 Ce\n0.901827 0.783150 0.606459 Ce\n0.375000 0.744655 0.869655 Ce\n0.216850 0.823309 0.118677 Ce\n0.915531 0.415531 0.500000 Ce\n0.494655 0.625000 0.369655 Ce\n0.255345 0.125000 0.630345 Ce\n0.704632 0.098173 0.881323 Ce\n0.834469 0.834469 0.000000 Ce\n0.533150 0.151827 0.106459 Ce\n0.573309 0.466850 0.618677 Ce\n0.045368 0.426691 0.893541 Ce\n0.508395 0.109675 0.251920 S\n0.071509 0.826414 0.606591 S\n0.857755 0.256475 0.748080 S\n0.892245 0.140325 0.898721 S\n0.241605 0.993525 0.101279 S\n0.678491 0.785082 0.254906 S\n0.219823 0.464918 0.393409 S\n0.847590 0.437033 0.252238 S\n0.530177 0.423586 0.745094 S\n0.404648 0.152410 0.589443 S\n0.184794 0.595352 0.747762 S\n0.214918 0.469823 0.893409 S\n0.576414 0.321509 0.106591 S\n0.006475 0.107755 0.248080 S\n0.562967 0.815206 0.410557 S\n0.173586 0.780177 0.245094 S\n0.859675 0.758395 0.751920 S\n0.743525 0.491605 0.601279 S\n0.535082 0.928491 0.754906 S\n0.565206 0.812967 0.910557 S\n0.902410 0.654648 0.089443 S\n0.345352 0.434794 0.247762 S\n0.890325 0.142245 0.398721 S\n0.187033 0.097590 0.752238 S\n",
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},
{
"id": "mp-559240",
"created_at": "2022-09-04T14:48:19.920333Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n5.048722 -0.000020 -0.000010\n-0.000022 5.441455 0.000102\n-0.000024 0.000240 12.754115\nLi Mn Si O\n8 4 4 16\ndirect\n0.556725 0.331073 0.374537 Li\n0.556721 0.331075 0.874536 Li\n0.556727 0.331073 0.125468 Li\n0.556728 0.331073 0.625463 Li\n0.056724 0.668950 0.124539 Li\n0.056723 0.668945 0.624533 Li\n0.056726 0.668947 0.375465 Li\n0.056723 0.668942 0.875467 Li\n0.559332 0.833691 0.999976 Mn\n0.059570 0.165997 0.749995 Mn\n0.559284 0.834020 0.500023 Mn\n0.059351 0.166007 0.249979 Mn\n0.049910 0.179441 0.000002 Si\n0.049915 0.179428 0.499998 Si\n0.549914 0.820597 0.250005 Si\n0.549911 0.820580 0.749999 Si\n0.722614 0.187820 0.500005 O\n0.722613 0.187894 0.000016 O\n0.222613 0.812204 0.249998 O\n0.222618 0.812114 0.749987 O\n0.144286 0.886544 0.499996 O\n0.144218 0.886539 0.000008 O\n0.644289 0.113481 0.250007 O\n0.644223 0.113482 0.749993 O\n0.162702 0.320567 0.394075 O\n0.162716 0.320586 0.894089 O\n0.662725 0.679424 0.144092 O\n0.662706 0.679469 0.644079 O\n0.662702 0.679457 0.355930 O\n0.662716 0.679432 0.855911 O\n0.162710 0.320555 0.105923 O\n0.162727 0.320596 0.605909 O\n",
"nsites": 32,
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"elements": [
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"volume": 350.3860667930348,
"volume_molar": 6.5939819205325545,
"formula_full": "Li8 Mn4 Si4 O16",
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"spacegroup": 31
},
{
"id": "mp-1035468",
"created_at": "2022-09-04T14:48:16.120874Z",
"structure_string": "Hf1 Mg14 Fe1 O16\n1.0\n8.659263 0.000000 -0.000000\n-0.000000 8.659263 -0.000000\n0.000000 0.000000 4.299323\nHf Mg Fe O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Hf\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.249516 0.500000 Mg\n-0.000000 0.750484 0.500000 Mg\n0.500000 0.242649 0.500000 Mg\n0.500000 0.757351 0.500000 Mg\n0.249516 -0.000000 0.500000 Mg\n0.242649 0.500000 0.500000 Mg\n0.750484 -0.000000 0.500000 Mg\n0.757351 0.500000 0.500000 Mg\n0.242606 0.242606 -0.000000 Mg\n0.242606 0.757394 0.000000 Mg\n0.757394 0.242606 0.000000 Mg\n0.757394 0.757394 0.000000 Mg\n-0.000000 -0.000000 0.000000 Fe\n0.260158 -0.000000 0.000000 O\n0.247612 0.500000 -0.000000 O\n0.739842 -0.000000 -0.000000 O\n0.752388 0.500000 0.000000 O\n0.249896 0.249896 0.500000 O\n0.249896 0.750104 0.500000 O\n0.750104 0.249896 0.500000 O\n0.750104 0.750104 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.260158 -0.000000 O\n-0.000000 0.739842 -0.000000 O\n0.500000 0.247612 0.000000 O\n0.500000 0.752388 0.000000 O\n",
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"density": 4.2783536872608074,
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"volume": 322.3754301438556,
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"formula_full": "Hf1 Mg14 Fe1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -210.77226236,
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"updated_at": "2021-11-28T01:40:08.722000Z",
"spacegroup": 123
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{
"id": "mp-698602",
"created_at": "2022-09-04T14:48:16.137595Z",
"structure_string": "Sr5 La5 Mn9 Cu1 O30\n1.0\n5.477960 0.000000 0.000000\n2.738263 4.810291 0.000000\n2.714626 1.212030 22.498733\nSr La Mn Cu O\n5 5 9 1 30\ndirect\n0.548828 0.549820 0.348736 Sr\n0.149218 0.150334 0.549771 Sr\n0.346553 0.349889 0.952624 Sr\n0.652118 0.649814 0.050401 Sr\n0.252254 0.250244 0.250297 Sr\n0.955336 0.949971 0.150609 La\n0.752152 0.750701 0.748661 La\n0.845503 0.850997 0.447923 La\n0.454006 0.449618 0.648696 La\n0.045564 0.049082 0.852321 La\n0.999935 0.999055 0.000869 Mn\n0.600243 0.599575 0.200507 Mn\n0.199912 0.201056 0.399328 Mn\n0.803555 0.800882 0.599059 Mn\n0.396657 0.398995 0.800585 Mn\n0.300458 0.299986 0.099931 Mn\n0.899992 0.900199 0.299823 Mn\n0.498304 0.501318 0.499138 Mn\n0.701305 0.698203 0.901501 Mn\n0.100642 0.100456 0.699427 Cu\n0.147976 0.653233 0.052022 O\n0.753697 0.246068 0.247708 O\n0.348055 0.849187 0.450508 O\n0.935681 0.467099 0.649957 O\n0.551747 0.042764 0.848074 O\n0.932623 0.419965 0.144344 O\n0.534775 0.030009 0.345466 O\n0.119720 0.635669 0.538934 O\n0.709008 0.223697 0.742343 O\n0.327276 0.835234 0.940824 O\n0.190407 0.130335 0.045135 O\n0.409442 0.316984 0.443770 O\n0.795687 0.736693 0.241689 O\n0.017620 0.903255 0.641575 O\n0.615002 0.521444 0.840731 O\n0.455478 0.949273 0.150142 O\n0.045709 0.555622 0.352780 O\n0.645771 0.154194 0.549624 O\n0.258659 0.737989 0.752276 O\n0.852379 0.344764 0.946901 O\n0.396813 0.480227 0.155901 O\n0.004572 0.063262 0.358888 O\n0.596944 0.664831 0.558494 O\n0.180734 0.282366 0.762431 O\n0.805821 0.872883 0.954860 O\n0.674272 0.163302 0.058610 O\n0.264927 0.770410 0.254658 O\n0.867279 0.382487 0.456761 O\n0.487744 0.981838 0.657033 O\n0.071647 0.584722 0.857351 O\n",
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],
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"density": 6.079672404343293,
"density_atomic": 0.08433769665972839,
"volume": 592.8547017561035,
"volume_molar": 7.140508928406149,
"formula_full": "Sr5 La5 Mn9 Cu1 O30",
"formula_reduced": "Sr5La5Mn9CuO30",
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"spacegroup": 1
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{
"id": "mp-1233971",
"created_at": "2022-09-04T14:48:14.053754Z",
"structure_string": "Mg1 Mn6 O5 F7\n1.0\n-4.964268 5.491718 2.932821\n-0.150054 5.495114 -3.074130\n-5.048080 0.041478 -3.179931\nMg Mn O F\n1 6 5 7\ndirect\n0.336744 0.165489 0.683115 Mg\n0.869279 0.713438 0.684716 Mn\n0.660846 0.338623 0.297265 Mn\n0.318592 0.695281 0.641028 Mn\n0.136335 0.300356 0.283268 Mn\n0.628040 0.852955 0.264988 Mn\n0.985101 0.022210 0.997361 Mn\n0.594355 0.553861 0.514306 O\n0.938369 0.213237 0.229091 O\n0.712706 0.127120 0.081798 O\n0.042824 0.827569 0.761849 O\n0.332594 0.992572 0.438536 O\n0.623032 0.021607 0.597106 F\n0.304682 0.384544 0.891227 F\n0.269806 0.918350 0.943473 F\n0.364821 0.426817 0.392273 F\n0.673022 0.652537 0.004681 F\n0.046958 0.334791 0.694272 F\n0.958187 0.677393 0.307977 F\n",
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"formula_full": "Mg1 Mn6 O5 F7",
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{
"id": "mp-1384218",
"created_at": "2022-09-04T14:48:15.539489Z",
"structure_string": "Y2 Cu4 O8\n1.0\n0.000000 4.400984 4.400984\n4.400984 0.000000 4.400984\n4.400984 4.400984 0.000000\nY Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Y\n0.625000 0.625000 0.625000 Cu\n0.625000 0.125000 0.625000 Cu\n0.125000 0.625000 0.625000 Cu\n0.625000 0.625000 0.125000 Cu\n0.422041 0.859320 0.859320 O\n0.390680 0.390680 0.827959 O\n0.390680 0.390680 0.390680 O\n0.390680 0.827959 0.390680 O\n0.859320 0.859320 0.422041 O\n0.827959 0.390680 0.390680 O\n0.859320 0.859320 0.859320 O\n0.859320 0.422041 0.859320 O\n",
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{
"id": "mp-1238877",
"created_at": "2022-09-04T14:48:17.163650Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.481167 0.000000 0.000000\n0.000000 11.282305 0.000000\n0.000000 0.000000 12.826713\nTi Cr Ag S\n4 4 4 16\ndirect\n0.000000 0.805875 0.104684 Ti\n0.500000 0.194125 0.604684 Ti\n0.500000 0.667902 0.411270 Ti\n0.000000 0.332098 0.911270 Ti\n0.500000 0.696733 0.886987 Cr\n0.000000 0.303267 0.386987 Cr\n0.000000 0.828171 0.592545 Cr\n0.500000 0.171829 0.092545 Cr\n0.500000 0.511722 0.691507 Ag\n0.000000 0.998028 0.317445 Ag\n0.000000 0.488278 0.191507 Ag\n0.500000 0.001972 0.817445 Ag\n0.000000 0.709932 0.285454 S\n0.500000 0.793792 0.712576 S\n0.500000 0.290068 0.785454 S\n0.000000 0.206208 0.212576 S\n0.500000 0.659096 0.069108 S\n0.000000 0.838591 0.924607 S\n0.000000 0.340904 0.569108 S\n0.500000 0.161409 0.424607 S\n0.000000 0.626833 0.539704 S\n0.500000 0.868887 0.465151 S\n0.500000 0.373167 0.039704 S\n0.000000 0.131113 0.965151 S\n0.000000 0.553756 0.853965 S\n0.500000 0.951912 0.144996 S\n0.500000 0.446244 0.353965 S\n0.000000 0.048088 0.644996 S\n",
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{
"id": "mp-759587",
"created_at": "2022-09-04T14:48:13.746956Z",
"structure_string": "Li2 Sb2 P8 O24\n1.0\n5.998386 3.924475 0.000000\n-5.998386 3.924475 0.000000\n0.000000 1.414191 10.143189\nLi Sb P O\n2 2 8 24\ndirect\n0.320808 0.679192 0.750000 Li\n0.679192 0.320808 0.250000 Li\n0.607248 0.392752 0.750000 Sb\n0.392752 0.607248 0.250000 Sb\n0.153157 0.780817 0.011067 P\n0.780817 0.153157 0.511067 P\n0.740222 0.787886 0.942160 P\n0.212114 0.259778 0.557840 P\n0.787886 0.740222 0.442160 P\n0.259778 0.212114 0.057840 P\n0.219183 0.846843 0.488933 P\n0.846843 0.219183 0.988933 P\n0.313584 0.807712 0.900919 O\n0.604260 0.083909 0.618145 O\n0.657401 0.683115 0.821838 O\n0.807712 0.313584 0.400919 O\n0.379811 0.307724 0.924843 O\n0.083909 0.604260 0.118145 O\n0.191083 0.031419 0.558210 O\n0.767772 0.016915 0.908589 O\n0.983085 0.232228 0.591411 O\n0.968581 0.808917 0.941790 O\n0.683115 0.657401 0.321838 O\n0.692276 0.620189 0.575157 O\n0.307724 0.379811 0.424843 O\n0.316885 0.342599 0.678162 O\n0.031419 0.191083 0.058210 O\n0.016915 0.767772 0.408589 O\n0.232228 0.983085 0.091411 O\n0.808917 0.968581 0.441790 O\n0.916091 0.395740 0.881855 O\n0.620189 0.692276 0.075157 O\n0.192288 0.686416 0.599081 O\n0.342599 0.316885 0.178162 O\n0.395740 0.916091 0.381855 O\n0.686416 0.192288 0.099081 O\n",
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{
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