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{
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"results": [
{
"id": "mp-766034",
"created_at": "2022-09-04T14:39:33.342846Z",
"structure_string": "Sr5 Ir6 O18\n1.0\n-4.703417 4.703417 4.703417\n4.703417 -4.703417 4.703417\n4.703417 4.703417 -4.703417\nSr Ir O\n5 6 18\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.844672 0.344672 Ir\n0.155328 0.655328 0.500000 Ir\n0.344672 0.500000 0.844672 Ir\n0.655328 0.500000 0.155328 Ir\n0.500000 0.155328 0.655328 Ir\n0.844672 0.344672 0.500000 Ir\n0.665099 0.711355 0.376454 O\n0.288645 0.623546 0.334901 O\n0.000000 0.347936 0.347936 O\n0.000000 0.652064 0.652064 O\n0.288645 0.953744 0.665099 O\n0.347936 0.347936 0.000000 O\n0.652064 0.652064 0.000000 O\n0.334901 0.711355 0.046256 O\n0.953744 0.665099 0.288645 O\n0.623546 0.334901 0.288645 O\n0.046256 0.334901 0.711355 O\n0.376454 0.665099 0.711355 O\n0.665099 0.288645 0.953744 O\n0.652064 0.000000 0.652064 O\n0.711355 0.046256 0.334901 O\n0.711355 0.376454 0.665099 O\n0.347936 0.000000 0.347936 O\n0.334901 0.288645 0.623546 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Ir-O-Sr",
"density": 7.498352303342209,
"density_atomic": 0.06967830106779567,
"volume": 416.1984370397256,
"volume_molar": 8.64277783429388,
"formula_full": "Sr5 Ir6 O18",
"formula_reduced": "Sr5(IrO3)6",
"formula_anonymous": "A5B6C18",
"energy": -204.10565025,
"energy_per_atom": -7.0381258706896555,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.368000Z",
"spacegroup": 204
},
{
"id": "mp-743681",
"created_at": "2022-09-04T14:48:10.422002Z",
"structure_string": "Sr5 La2 Mn8 O18 F6\n1.0\n5.634429 0.000000 0.000000\n0.010755 5.693566 0.000000\n0.009285 0.012622 15.326728\nSr La Mn O F\n5 2 8 18 6\ndirect\n0.995014 0.493353 0.625125 Sr\n0.504006 0.994449 0.375374 Sr\n0.504748 0.995212 0.874902 Sr\n0.494435 0.003708 0.124284 Sr\n0.494412 0.001569 0.624200 Sr\n0.995026 0.500687 0.370578 La\n0.026043 0.500053 0.878558 La\n0.996155 0.996674 0.005310 Mn\n0.502286 0.500833 0.244436 Mn\n0.490808 0.488258 0.751269 Mn\n0.501595 0.501945 0.005811 Mn\n0.510961 0.488253 0.498255 Mn\n0.003528 0.996702 0.244740 Mn\n0.985886 0.010445 0.498489 Mn\n0.013839 0.010227 0.751485 Mn\n0.000224 0.931781 0.374273 O\n0.003294 0.932542 0.875824 O\n0.756220 0.257437 0.482343 O\n0.756364 0.253100 0.271206 O\n0.771094 0.271910 0.769406 O\n0.727280 0.770595 0.005034 O\n0.750213 0.748326 0.508588 O\n0.504127 0.435840 0.125144 O\n0.504992 0.448567 0.625019 O\n0.481736 0.551804 0.876170 O\n0.494928 0.550183 0.374110 O\n0.240000 0.258315 0.482694 O\n0.255158 0.242004 0.981050 O\n0.255715 0.246864 0.765100 O\n0.262262 0.759969 0.244372 O\n0.237547 0.737885 0.739715 O\n0.996342 0.046803 0.625041 O\n0.999829 0.058833 0.125126 O\n0.755990 0.256974 0.978267 F\n0.736955 0.762971 0.737388 F\n0.746812 0.756765 0.237008 F\n0.255593 0.245068 0.269216 F\n0.248639 0.749959 0.514489 F\n0.240941 0.742939 0.015600 F\n",
"nsites": 39,
"nelements": 5,
"elements": [
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"La",
"Mn",
"O",
"F"
],
"chemical_system": "F-La-Mn-O-Sr",
"density": 5.259738234400469,
"density_atomic": 0.07931966783259342,
"volume": 491.68133283551674,
"volume_molar": 7.59224152666639,
"formula_full": "Sr5 La2 Mn8 O18 F6",
"formula_reduced": "Sr5La2Mn8(O3F)6",
"formula_anonymous": "A2B5C6D8E18",
"energy": -299.71381864,
"energy_per_atom": -7.684969708717949,
"energy_above_hull": null,
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"energy_uncorrected": -271.23181864,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 29.9995097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.227000Z",
"spacegroup": 1
},
{
"id": "mp-694898",
"created_at": "2022-09-04T14:44:24.893825Z",
"structure_string": "Sr5 La3 Mn4 W4 O24\n1.0\n8.174171 0.000000 0.000000\n-0.024755 8.205130 0.000000\n-4.055860 -4.071624 8.116368\nSr La Mn W O\n5 3 4 4 24\ndirect\n0.379058 0.390806 0.747788 Sr\n0.109325 0.623741 0.250027 Sr\n0.875299 0.886480 0.749882 Sr\n0.891368 0.375992 0.746203 Sr\n0.610495 0.121579 0.253760 Sr\n0.399891 0.872501 0.750026 La\n0.120282 0.104062 0.254312 La\n0.626796 0.610763 0.255066 La\n0.249395 0.748858 0.999880 Mn\n0.000095 0.000684 0.503169 Mn\n0.751474 0.252117 0.999722 Mn\n0.499642 0.496384 0.499384 Mn\n0.001133 0.500675 0.500350 W\n0.250452 0.250905 0.001205 W\n0.500415 0.999587 0.501770 W\n0.747700 0.750663 0.999819 W\n0.041940 0.276128 0.537927 O\n0.994796 0.239514 0.953673 O\n0.243688 0.457699 0.951265 O\n0.831043 0.917561 0.233291 O\n0.232792 0.957728 0.443187 O\n0.071392 0.655371 0.732168 O\n0.433337 0.830556 0.261925 O\n0.271180 0.556396 0.555713 O\n0.534695 0.780748 0.549699 O\n0.478681 0.747777 0.948291 O\n0.731238 0.967536 0.945493 O\n0.330682 0.416100 0.232535 O\n0.673005 0.585417 0.769196 O\n0.254754 0.043507 0.053496 O\n0.510672 0.265939 0.051911 O\n0.445147 0.212308 0.443525 O\n0.729466 0.459876 0.441950 O\n0.570292 0.156060 0.738217 O\n0.940628 0.339221 0.264967 O\n0.762479 0.042096 0.550841 O\n0.184471 0.078880 0.770460 O\n0.751346 0.537251 0.058175 O\n0.019594 0.774185 0.053647 O\n0.949862 0.716349 0.446084 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"W",
"O"
],
"chemical_system": "La-Mn-O-Sr-W",
"density": 6.6923372686001805,
"density_atomic": 0.07347998794580346,
"volume": 544.3659031286552,
"volume_molar": 8.195620233963215,
"formula_full": "Sr5 La3 Mn4 W4 O24",
"formula_reduced": "Sr5La3Mn4(WO6)4",
"formula_anonymous": "A3B4C4D5E24",
"energy": -344.20359911,
"energy_per_atom": -8.605089977750001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -303.29159911,
"band_gap": 2.1072,
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"is_magnetic": true,
"total_magnetization": 22.9999692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.396000Z",
"spacegroup": 1
},
{
"id": "mp-694947",
"created_at": "2022-09-04T14:47:35.793576Z",
"structure_string": "Sr5 La3 Mn8 O16 F8\n1.0\n5.782997 0.000000 0.000000\n-0.055887 5.851587 0.000000\n-0.081911 -0.008938 15.710409\nSr La Mn O F\n5 3 8 16 8\ndirect\n0.987966 0.509433 0.878912 Sr\n0.990547 0.499525 0.375084 Sr\n0.533169 0.002812 0.618247 Sr\n0.507175 0.008933 0.126621 Sr\n0.513163 0.999291 0.882013 Sr\n0.452922 0.013400 0.381388 La\n0.966018 0.497921 0.615283 La\n0.011956 0.494234 0.123030 La\n0.998028 0.003486 0.999859 Mn\n0.985942 0.013394 0.498248 Mn\n0.514445 0.514281 0.749698 Mn\n0.502860 0.499195 0.250645 Mn\n0.496031 0.502146 0.000092 Mn\n0.505851 0.490167 0.497261 Mn\n0.992366 0.986186 0.749993 Mn\n0.004092 0.995143 0.250735 Mn\n0.972174 0.093567 0.625487 O\n0.997812 0.088829 0.126628 O\n0.760396 0.274922 0.987923 O\n0.719452 0.235012 0.473424 O\n0.779366 0.742574 0.515674 O\n0.786614 0.720707 0.727144 O\n0.790496 0.708548 0.228874 O\n0.505975 0.579747 0.876557 O\n0.479912 0.594975 0.376261 O\n0.476011 0.426912 0.124141 O\n0.536543 0.428868 0.622686 O\n0.227628 0.251302 0.484869 O\n0.246556 0.252350 0.270789 O\n0.223993 0.724447 0.020540 O\n0.045021 0.921821 0.376890 O\n0.992260 0.932916 0.874973 O\n0.730295 0.230269 0.775876 F\n0.726224 0.216045 0.279852 F\n0.735594 0.766524 0.029220 F\n0.258797 0.237940 0.971480 F\n0.238779 0.261599 0.769754 F\n0.269896 0.754250 0.528174 F\n0.266937 0.762375 0.715007 F\n0.270741 0.763954 0.220667 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"La",
"Mn",
"O",
"F"
],
"chemical_system": "F-La-Mn-O-Sr",
"density": 5.3170489972086985,
"density_atomic": 0.07523949404601804,
"volume": 531.6356855820318,
"volume_molar": 8.003962329035245,
"formula_full": "Sr5 La3 Mn8 O16 F8",
"formula_reduced": "Sr5La3Mn8(O2F)8",
"formula_anonymous": "A3B5C8D8E16",
"energy": -309.97981539,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.936000Z",
"spacegroup": 1
},
{
"id": "mp-698712",
"created_at": "2022-09-04T14:46:57.479736Z",
"structure_string": "Sr5 La3 Mn8 O20 F4\n1.0\n5.628558 0.000000 0.000000\n0.018228 5.689500 0.000000\n0.018118 0.030595 15.559215\nSr La Mn O F\n5 3 8 20 4\ndirect\n0.009458 0.497822 0.876896 Sr\n0.005579 0.498924 0.376544 Sr\n0.498827 0.999814 0.620842 Sr\n0.486678 0.998437 0.125511 Sr\n0.500265 0.993272 0.878445 Sr\n0.528251 0.000320 0.381879 La\n0.975369 0.500672 0.616707 La\n0.000050 0.502853 0.123057 La\n0.010668 0.985174 0.998452 Mn\n0.501189 0.499988 0.750822 Mn\n0.509653 0.487922 0.248869 Mn\n0.487344 0.510510 0.998459 Mn\n0.497985 0.501541 0.499722 Mn\n0.003041 0.998044 0.750829 Mn\n0.003669 0.001746 0.500104 Mn\n0.988000 0.013353 0.249159 Mn\n0.990402 0.926566 0.625877 O\n0.010846 0.925361 0.126183 O\n0.233235 0.267283 0.518900 O\n0.234456 0.264844 0.232166 O\n0.226662 0.266758 0.017473 O\n0.257514 0.755718 0.987424 O\n0.250795 0.749694 0.762580 O\n0.268566 0.767947 0.482907 O\n0.493571 0.434374 0.874699 O\n0.496594 0.426631 0.374254 O\n0.497351 0.555997 0.125721 O\n0.525283 0.560570 0.625667 O\n0.763515 0.260759 0.732072 O\n0.742090 0.244213 0.512321 O\n0.748495 0.251234 0.229652 O\n0.761827 0.732346 0.988326 O\n0.758870 0.745569 0.484266 O\n0.747406 0.754390 0.266995 O\n0.000607 0.057260 0.875250 O\n0.990728 0.057662 0.374274 O\n0.247404 0.255083 0.723135 F\n0.259794 0.761073 0.270208 F\n0.738061 0.237287 0.019993 F\n0.749903 0.750989 0.773361 F\n",
"nsites": 40,
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"elements": [
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"O",
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],
"chemical_system": "F-La-Mn-O-Sr",
"density": 5.6331922317764604,
"density_atomic": 0.08027883508848771,
"volume": 498.26333374057833,
"volume_molar": 7.50152982833155,
"formula_full": "Sr5 La3 Mn8 O20 F4",
"formula_reduced": "Sr5La3Mn8(O5F)4",
"formula_anonymous": "A3B4C5D8E20",
"energy": -317.05917855,
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"updated_at": "2021-11-28T01:37:47.953000Z",
"spacegroup": 1
},
{
"id": "mp-690554",
"created_at": "2022-09-04T14:40:27.434334Z",
"structure_string": "Sr5 La5 Cu1 Ni4 O20\n1.0\n18.141994 -0.407980 -6.648089\n6.861682 3.441938 -3.993935\n0.444717 0.490572 6.821101\nSr La Cu Ni O\n5 5 1 4 20\ndirect\n0.129342 0.357660 0.718184 Sr\n0.328867 0.355984 0.717864 Sr\n0.527028 0.363304 0.717543 Sr\n0.727627 0.358786 0.718418 Sr\n0.871640 0.641111 0.285751 Sr\n0.072847 0.635764 0.274326 La\n0.270315 0.647091 0.277394 La\n0.472535 0.637769 0.279048 La\n0.671501 0.644163 0.277654 La\n0.927471 0.363923 0.728256 La\n0.000212 0.996943 0.992674 Cu\n0.201332 0.995984 0.993677 Ni\n0.400948 0.996506 0.995687 Ni\n0.599390 0.999202 0.992937 Ni\n0.800374 0.999234 0.000071 Ni\n0.099269 0.000920 0.999596 O\n0.999383 0.503737 0.005201 O\n0.178311 0.140486 0.326923 O\n0.302698 0.001915 0.010097 O\n0.032940 0.835026 0.650403 O\n0.197905 0.508417 0.016317 O\n0.372614 0.147324 0.324778 O\n0.495991 0.006104 0.009626 O\n0.224797 0.846226 0.654204 O\n0.399369 0.503603 0.003343 O\n0.557124 0.179537 0.325427 O\n0.700802 0.003749 0.003364 O\n0.434799 0.829345 0.659920 O\n0.602756 0.496485 0.011292 O\n0.764626 0.168416 0.320642 O\n0.896106 0.009022 0.017320 O\n0.642000 0.818010 0.654815 O\n0.797656 0.505358 0.000635 O\n0.965737 0.169339 0.351597 O\n0.833689 0.833557 0.685014 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Sr",
"La",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-La-Ni-O-Sr",
"density": 6.198061849321723,
"density_atomic": 0.07461134017597335,
"volume": 469.09759183324314,
"volume_molar": 8.071347794848046,
"formula_full": "Sr5 La5 Cu1 Ni4 O20",
"formula_reduced": "Sr5La5Cu(NiO5)4",
"formula_anonymous": "AB4C5D5E20",
"energy": -252.20463795,
"energy_per_atom": -7.205846798571429,
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"updated_at": "2021-11-28T01:34:47.453000Z",
"spacegroup": 1
},
{
"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",
"nsites": 50,
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"elements": [
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"O"
],
"chemical_system": "Cu-La-Mn-O-Sr",
"density": 6.079672404343293,
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"volume": 592.8547017561035,
"volume_molar": 7.140508928406149,
"formula_full": "Sr5 La5 Mn9 Cu1 O30",
"formula_reduced": "Sr5La5Mn9CuO30",
"formula_anonymous": "AB5C5D9E30",
"energy": -403.05635571,
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