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{
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"results": [
{
"id": "mp-1233507",
"created_at": "2022-09-04T14:40:06.983094Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.402561 -0.504012 -0.134209\n0.265586 4.710122 -6.829155\n-0.583048 -4.512091 -3.229717\nMg Mn O F\n1 6 4 8\ndirect\n0.214490 0.082559 0.421704 Mg\n0.577217 0.931501 0.664564 Mn\n0.530332 0.693429 0.172194 Mn\n0.504077 0.328723 0.826897 Mn\n0.909518 0.639386 0.649196 Mn\n0.945031 0.406932 0.141664 Mn\n0.020069 0.000509 0.973802 Mn\n0.746083 0.827656 0.924350 O\n0.668172 0.742079 0.450929 O\n0.666655 0.506525 0.973646 O\n0.355261 0.133927 0.711563 O\n0.747980 0.399449 0.506145 F\n0.866985 0.067624 0.390175 F\n0.798914 0.198932 0.935634 F\n0.199759 0.474869 0.807052 F\n0.299745 0.928965 0.157590 F\n0.176448 0.590234 0.305311 F\n0.261318 0.262852 0.179467 F\n0.178612 0.858844 0.631034 F\n",
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"formula_full": "Mg1 Mn6 O4 F8",
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"updated_at": "2021-11-28T01:34:48.445000Z",
"spacegroup": 1
},
{
"id": "mp-616515",
"created_at": "2022-09-04T14:40:06.986523Z",
"structure_string": "Mn4 Fe4 Bi4 O20\n1.0\n5.976009 0.000000 0.000000\n0.000000 7.591245 0.000000\n0.000000 0.000000 8.668317\nMn Fe Bi O\n4 4 4 20\ndirect\n0.500000 0.896220 0.145319 Mn\n0.500000 0.603780 0.645319 Mn\n0.500000 0.396220 0.354681 Mn\n0.500000 0.103780 0.854681 Mn\n0.743522 0.500000 0.000000 Fe\n0.256478 0.500000 0.000000 Fe\n0.743522 0.000000 0.500000 Fe\n0.256478 0.000000 0.500000 Fe\n0.000000 0.838849 0.829996 Bi\n0.000000 0.338849 0.670004 Bi\n0.000000 0.161151 0.170004 Bi\n0.000000 0.661151 0.329996 Bi\n0.500000 0.656382 0.080665 O\n0.000000 0.162526 0.443917 O\n0.255635 0.882479 0.292383 O\n0.710042 0.000000 0.000000 O\n0.744365 0.617521 0.792383 O\n0.744365 0.117521 0.707617 O\n0.500000 0.343618 0.919335 O\n0.289958 0.500000 0.500000 O\n0.000000 0.837474 0.556083 O\n0.255635 0.117521 0.707617 O\n0.000000 0.662526 0.056083 O\n0.744365 0.382479 0.207617 O\n0.744365 0.882479 0.292383 O\n0.255635 0.617521 0.792383 O\n0.289958 0.000000 0.000000 O\n0.500000 0.843618 0.580665 O\n0.500000 0.156382 0.419335 O\n0.710042 0.500000 0.500000 O\n0.255635 0.382479 0.207617 O\n0.000000 0.337474 0.943917 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Mn-O",
"density": 6.7522711310943055,
"density_atomic": 0.08137498889403454,
"volume": 393.2412211038208,
"volume_molar": 7.400481206629662,
"formula_full": "Mn4 Fe4 Bi4 O20",
"formula_reduced": "MnFeBiO5",
"formula_anonymous": "ABCD5",
"energy": -239.27199652,
"energy_per_atom": -7.47724989125,
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"updated_at": "2021-11-28T01:34:48.684000Z",
"spacegroup": 55
},
{
"id": "mp-1571236",
"created_at": "2022-09-04T14:40:06.992568Z",
"structure_string": "Li4 Fe2 Co4 O12\n1.0\n2.529142 4.395510 0.039361\n0.039409 0.068745 10.121449\n5.011892 0.041538 0.019633\nLi Fe Co O\n4 2 4 12\ndirect\n0.160950 0.749036 0.502854 Li\n0.336205 0.250969 0.502857 Li\n0.661951 0.749347 0.498616 Li\n0.839454 0.250656 0.498599 Li\n0.498861 0.499995 0.002294 Fe\n0.999154 0.000002 0.001645 Fe\n0.165049 0.500000 0.669871 Co\n0.666577 0.000004 0.666880 Co\n0.338692 0.000004 0.322621 Co\n0.835899 0.500002 0.328183 Co\n0.148940 0.596886 0.006102 O\n0.347598 0.097064 0.992388 O\n0.660054 0.902934 0.992358 O\n0.844956 0.403093 0.006083 O\n0.970627 0.891051 0.361935 O\n0.151237 0.396405 0.351867 O\n0.496880 0.603587 0.351856 O\n0.667470 0.108958 0.361928 O\n0.000575 0.102558 0.647494 O\n0.351919 0.897453 0.647492 O\n0.511359 0.397849 0.643032 O\n0.845593 0.602146 0.643044 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Fe-Li-O",
"density": 4.244420650932052,
"density_atomic": 0.09914513662405296,
"volume": 221.89691546264632,
"volume_molar": 6.074065723299438,
"formula_full": "Li4 Fe2 Co4 O12",
"formula_reduced": "Li2Fe(CoO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -147.65733416999998,
"energy_per_atom": -6.711697007727272,
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"band_gap": 1.025,
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"updated_at": "2021-11-28T01:34:53.339000Z",
"spacegroup": 5
},
{
"id": "mp-1188994",
"created_at": "2022-09-04T14:40:06.999977Z",
"structure_string": "Tb12 Co4\n1.0\n6.328713 0.000000 0.000000\n0.000000 6.956773 0.000000\n0.000000 0.000000 9.449561\nTb Co\n12 4\ndirect\n0.325742 0.677622 0.065402 Tb\n0.174258 0.177622 0.434598 Tb\n0.674258 0.322378 0.565402 Tb\n0.825742 0.822378 0.934598 Tb\n0.674258 0.322378 0.934598 Tb\n0.825742 0.822378 0.565402 Tb\n0.325742 0.677622 0.434598 Tb\n0.174258 0.177622 0.065402 Tb\n0.869393 0.544512 0.250000 Tb\n0.630607 0.044512 0.250000 Tb\n0.130607 0.455488 0.750000 Tb\n0.369393 0.955488 0.750000 Tb\n0.049606 0.893760 0.250000 Co\n0.450394 0.393760 0.250000 Co\n0.950394 0.106240 0.750000 Co\n0.549606 0.606240 0.750000 Co\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Co"
],
"chemical_system": "Co-Tb",
"density": 8.552702453741407,
"density_atomic": 0.03845786015705394,
"volume": 416.0397883464995,
"volume_molar": 15.659063544895176,
"formula_full": "Tb12 Co4",
"formula_reduced": "Tb3Co",
"formula_anonymous": "AB3",
"energy": -86.31627676,
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"updated_at": "2021-11-28T01:34:49.759000Z",
"spacegroup": 62
},
{
"id": "mp-555335",
"created_at": "2022-09-04T14:40:07.000286Z",
"structure_string": "K8 Ho4 P4 W4 O32\n1.0\n-3.476668 6.127474 10.005044\n3.476668 -6.127474 10.005044\n3.476668 6.127474 -10.005044\nK Ho P W O\n8 4 4 4 32\ndirect\n0.577570 0.186695 0.451354 K\n0.235341 0.126216 0.048646 K\n0.922430 0.373784 0.609125 K\n0.077570 0.626216 0.390875 K\n0.422430 0.813305 0.548646 K\n0.735341 0.686695 0.109125 K\n0.264659 0.313305 0.890875 K\n0.764659 0.873784 0.951354 K\n0.174373 0.250000 0.424373 Ho\n0.825627 0.750000 0.575627 Ho\n0.325627 0.750000 0.075627 Ho\n0.674373 0.250000 0.924373 Ho\n0.429716 0.250000 0.679716 P\n0.070284 0.750000 0.820284 P\n0.570284 0.750000 0.320284 P\n0.929716 0.250000 0.179716 P\n0.914255 0.164255 0.750000 W\n0.085745 0.835745 0.250000 W\n0.414255 0.664255 0.750000 W\n0.585745 0.335745 0.250000 W\n0.444645 0.171375 0.738458 O\n0.555355 0.828625 0.261542 O\n0.356184 0.084080 0.425682 O\n0.150915 0.842564 0.424739 O\n0.167833 0.675410 0.069057 O\n0.158398 0.930502 0.074318 O\n0.650915 0.226177 0.308352 O\n0.055355 0.793814 0.726730 O\n0.067084 0.293814 0.238458 O\n0.658398 0.584080 0.227896 O\n0.417825 0.342564 0.191648 O\n0.849085 0.157436 0.575261 O\n0.341602 0.415920 0.772104 O\n0.349085 0.773823 0.691648 O\n0.932916 0.706186 0.761542 O\n0.567084 0.328625 0.773270 O\n0.832167 0.324590 0.930943 O\n0.841602 0.069498 0.925682 O\n0.643816 0.915920 0.574318 O\n0.893647 0.901224 0.569057 O\n0.393647 0.824590 0.992423 O\n0.332167 0.401224 0.507577 O\n0.667833 0.598776 0.492423 O\n0.106353 0.098776 0.430943 O\n0.606353 0.175410 0.007577 O\n0.944645 0.206186 0.273270 O\n0.582175 0.657436 0.808352 O\n0.917825 0.726177 0.075261 O\n0.143816 0.569498 0.727896 O\n0.856184 0.430502 0.272104 O\n0.432916 0.671375 0.226730 O\n0.082175 0.273823 0.924739 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Ho",
"P",
"W",
"O"
],
"chemical_system": "Ho-K-O-P-W",
"density": 4.564944393176467,
"density_atomic": 0.06099295181723687,
"volume": 852.5575242827414,
"volume_molar": 9.873502725438051,
"formula_full": "K8 Ho4 P4 W4 O32",
"formula_reduced": "K2HoPWO8",
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"energy": -407.79640573,
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"updated_at": "2021-11-28T01:34:46.713000Z",
"spacegroup": 73
},
{
"id": "mp-761235",
"created_at": "2022-09-04T14:40:07.001510Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.334759 0.000000 0.000000\n0.057036 9.022294 0.000000\n0.101864 0.116930 10.107460\nLi Fe B O\n2 8 8 24\ndirect\n0.353338 0.993520 0.101941 Li\n0.149197 0.489826 0.840737 Li\n0.844675 0.831503 0.123477 Fe\n0.157782 0.834468 0.371437 Fe\n0.659987 0.670384 0.875742 Fe\n0.352645 0.669822 0.619105 Fe\n0.660862 0.331570 0.367570 Fe\n0.838969 0.168891 0.625955 Fe\n0.336435 0.337824 0.120264 Fe\n0.159279 0.151313 0.869681 Fe\n0.838207 0.832677 0.623384 B\n0.670363 0.668000 0.373974 B\n0.173716 0.822308 0.877774 B\n0.336749 0.667575 0.122369 B\n0.660351 0.337952 0.871092 B\n0.336459 0.328741 0.623041 B\n0.829211 0.166909 0.122793 B\n0.166414 0.172511 0.367011 B\n0.742466 0.970507 0.625630 O\n0.927512 0.802260 0.915646 O\n0.294191 0.950531 0.899211 O\n0.810421 0.789377 0.332966 O\n0.699542 0.711286 0.672122 O\n0.222543 0.796410 0.174340 O\n0.078857 0.804275 0.572072 O\n0.571464 0.687065 0.065446 O\n0.756891 0.528675 0.364837 O\n0.428371 0.696071 0.426539 O\n0.297578 0.695614 0.824198 O\n0.784313 0.471654 0.870733 O\n0.220580 0.535070 0.122650 O\n0.697117 0.295223 0.164446 O\n0.570870 0.303707 0.564721 O\n0.256367 0.470063 0.648570 O\n0.410982 0.328731 0.918636 O\n0.930684 0.198620 0.423626 O\n0.783955 0.214118 0.822421 O\n0.304986 0.295500 0.322456 O\n0.192305 0.208630 0.662200 O\n0.709913 0.037436 0.116350 O\n0.086077 0.181518 0.087086 O\n0.257496 0.033084 0.351826 O\n",
"nsites": 42,
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"elements": [
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"B",
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],
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"density_atomic": 0.08633273101812344,
"volume": 486.48988054348854,
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"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.40363406999995,
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"updated_at": "2021-11-28T01:34:48.868000Z",
"spacegroup": 1
},
{
"id": "mp-1185989",
"created_at": "2022-09-04T14:40:13.061261Z",
"structure_string": "Mn1 Bi3\n1.0\n4.851888 0.000000 0.000000\n0.000000 4.851888 0.000000\n0.000000 0.000000 4.851888\nMn Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.9134373802693,
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"volume": 114.21740831084504,
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"formula_full": "Mn1 Bi3",
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"energy": -19.25140804,
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"spacegroup": 221
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{
"id": "mp-561246",
"created_at": "2022-09-04T14:40:07.008469Z",
"structure_string": "Al8 Si8 Pb8 O36\n1.0\n6.971686 0.000000 0.000000\n0.000000 9.867202 0.000000\n0.000000 0.000000 10.845604\nAl Si Pb O\n8 8 8 36\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.250000 0.853576 Al\n0.000000 0.250000 0.353576 Al\n0.500000 0.750000 0.146424 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.750000 0.646424 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.716995 0.251315 0.588256 Si\n0.216995 0.248685 0.088256 Si\n0.283005 0.748685 0.411744 Si\n0.216995 0.748685 0.911744 Si\n0.716995 0.751315 0.411744 Si\n0.283005 0.248685 0.588256 Si\n0.783005 0.751315 0.911744 Si\n0.783005 0.251315 0.088256 Si\n0.049739 0.548970 0.196164 Pb\n0.049739 0.048970 0.803836 Pb\n0.450261 0.048970 0.303836 Pb\n0.549739 0.951030 0.696164 Pb\n0.950261 0.951030 0.196164 Pb\n0.549739 0.451030 0.303836 Pb\n0.950261 0.451030 0.803836 Pb\n0.450261 0.548970 0.696164 Pb\n0.692464 0.903716 0.894285 O\n0.390862 0.577846 0.140747 O\n0.307536 0.596284 0.894285 O\n0.609138 0.422154 0.859253 O\n0.500000 0.750000 0.477391 O\n0.890862 0.422154 0.359253 O\n0.347473 0.836837 0.007230 O\n0.307536 0.096284 0.105715 O\n0.684780 0.183822 0.725954 O\n0.184780 0.816178 0.774046 O\n0.347473 0.336837 0.992770 O\n0.152527 0.836837 0.507230 O\n0.109138 0.077846 0.359253 O\n0.847473 0.663163 0.507230 O\n0.684780 0.683822 0.274046 O\n0.315220 0.316178 0.725954 O\n0.192464 0.096284 0.605715 O\n0.315220 0.816178 0.274046 O\n0.184780 0.316178 0.225954 O\n0.390862 0.077846 0.859253 O\n0.000000 0.750000 0.977391 O\n0.890862 0.922154 0.640747 O\n0.847473 0.163163 0.492770 O\n0.109138 0.577846 0.640747 O\n0.807536 0.403716 0.605715 O\n0.152527 0.336837 0.492770 O\n0.609138 0.922154 0.140747 O\n0.192464 0.596284 0.394285 O\n0.692464 0.403716 0.105715 O\n0.815220 0.683822 0.774046 O\n0.807536 0.903716 0.394285 O\n0.652527 0.163163 0.992770 O\n0.652527 0.663163 0.007230 O\n0.000000 0.250000 0.022609 O\n0.815220 0.183822 0.225954 O\n0.500000 0.250000 0.522609 O\n",
"nsites": 60,
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"elements": [
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"O"
],
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"volume": 746.0803139762551,
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"formula_full": "Al8 Si8 Pb8 O36",
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"spacegroup": 60
},
{
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