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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",
"nsites": 19,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 3.846848864541438,
"density_atomic": 0.0772319821216235,
"volume": 246.01207269391523,
"volume_molar": 7.797470160116368,
"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -140.87231884,
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"band_gap": 0.2573000000000001,
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"is_theoretical": true,
"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": [
"Mn",
"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,
"energy_above_hull": null,
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"energy_uncorrected": -209.83599652,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"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": [
"Li",
"Fe",
"Co",
"O"
],
"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,
"energy_above_hull": null,
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"energy_uncorrected": -128.34933417,
"band_gap": 1.025,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.339000Z",
"spacegroup": 5
},
{
"id": "mp-720533",
"created_at": "2022-09-04T14:40:06.865665Z",
"structure_string": "Na2 Li10 Ti6 Cr6 P18 O72\n1.0\n-8.464099 0.000000 0.000000\n4.220417 7.851462 0.000000\n-0.010427 -1.046587 -20.875312\nNa Li Ti Cr P O\n2 10 6 6 18 72\ndirect\n0.999651 0.998660 0.498686 Na\n0.338311 0.670443 0.166344 Na\n0.151831 0.627611 0.774828 Li\n0.559030 0.542905 0.691748 Li\n0.757841 0.768401 0.916861 Li\n0.486554 0.303120 0.439297 Li\n0.899623 0.216575 0.361053 Li\n0.098407 0.440982 0.580918 Li\n0.856459 0.378056 0.223754 Li\n0.815983 0.964906 0.106658 Li\n0.232320 0.887688 0.024872 Li\n0.425151 0.100047 0.247819 Li\n0.187558 0.372021 0.953623 Ti\n0.475910 0.953307 0.881465 Ti\n0.518237 0.038592 0.620532 Ti\n0.804809 0.611912 0.547138 Ti\n0.865170 0.727892 0.784400 Ti\n0.147133 0.275529 0.215640 Ti\n0.857401 0.713083 0.287009 Cr\n0.140780 0.282356 0.714814 Cr\n0.201167 0.399978 0.450222 Cr\n0.473367 0.946821 0.381199 Cr\n0.532614 0.065102 0.116275 Cr\n0.807973 0.616346 0.047743 Cr\n0.907112 0.097983 0.845523 P\n0.286190 0.001460 0.749342 P\n0.474989 0.239449 0.989093 P\n0.856045 0.425208 0.677149 P\n0.051533 0.665940 0.918007 P\n0.239934 0.763110 0.512342 P\n0.424065 0.571046 0.822507 P\n0.621892 0.665228 0.414175 P\n0.808977 0.907162 0.654398 P\n0.187538 0.089456 0.346404 P\n0.381805 0.330864 0.583856 P\n0.578750 0.433975 0.179956 P\n0.759205 0.234794 0.489178 P\n0.952189 0.333195 0.082651 P\n0.139362 0.570291 0.321087 P\n0.520806 0.758716 0.010976 P\n0.712128 0.997056 0.250234 P\n0.092517 0.900514 0.155806 P\n0.385144 0.725533 0.827217 O\n0.572256 0.844241 0.945324 O\n0.985763 0.177701 0.912203 O\n0.237540 0.827647 0.929229 O\n0.704194 0.047178 0.843159 O\n0.003545 0.216751 0.793447 O\n0.403033 0.966590 0.701108 O\n0.368294 0.022871 0.817776 O\n0.532387 0.142237 0.937919 O\n0.709943 0.240495 0.667549 O\n0.032812 0.442714 0.705737 O\n0.063386 0.506145 0.933863 O\n0.270590 0.156969 0.734078 O\n0.300593 0.233663 0.964284 O\n0.725388 0.393512 0.494012 O\n0.622893 0.420084 0.998677 O\n0.907376 0.510517 0.611187 O\n0.786977 0.521783 0.724170 O\n0.981559 0.645305 0.846933 O\n0.920608 0.697536 0.961238 O\n0.319494 0.848831 0.578578 O\n0.569387 0.493442 0.593869 O\n0.039040 0.725596 0.510457 O\n0.324975 0.447187 0.874403 O\n0.334275 0.881043 0.459387 O\n0.629507 0.628866 0.829284 O\n0.100504 0.833029 0.747091 O\n0.361073 0.490160 0.754030 O\n0.743589 0.632690 0.369005 O\n0.710563 0.695344 0.483830 O\n0.868003 0.816116 0.601473 O\n0.764003 0.801630 0.716057 O\n0.049491 0.905310 0.337200 O\n0.918596 0.926277 0.839664 O\n0.369278 0.112575 0.372358 O\n0.395766 0.173355 0.602114 O\n0.605615 0.823445 0.401285 O\n0.631779 0.898213 0.632250 O\n0.057738 0.059981 0.162068 O\n0.955282 0.088687 0.664106 O\n0.233987 0.177226 0.279696 O\n0.113014 0.178820 0.394055 O\n0.306936 0.297743 0.513759 O\n0.254902 0.365715 0.628196 O\n0.652240 0.509685 0.246444 O\n0.894690 0.170511 0.257847 O\n0.373876 0.384917 0.176148 O\n0.653745 0.111117 0.540536 O\n0.670270 0.551954 0.126788 O\n0.960157 0.281327 0.498237 O\n0.441020 0.496568 0.413477 O\n0.694999 0.156293 0.420500 O\n0.078556 0.305996 0.036534 O\n0.034861 0.366842 0.153239 O\n0.201480 0.478014 0.267839 O\n0.087857 0.464861 0.381751 O\n0.377999 0.572016 0.001004 O\n0.247779 0.593059 0.510675 O\n0.698727 0.776116 0.039008 O\n0.730774 0.845556 0.268856 O\n0.936466 0.490039 0.068045 O\n0.963305 0.553621 0.293293 O\n0.285960 0.752344 0.330164 O\n0.444240 0.844114 0.059778 O\n0.636028 0.962705 0.179829 O\n0.583831 0.032036 0.294128 O\n0.990592 0.773164 0.205116 O\n0.296108 0.953418 0.164949 O\n0.774891 0.162121 0.079750 O\n0.030637 0.827065 0.086355 O\n0.419014 0.134414 0.050189 O\n0.598835 0.266259 0.177288 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
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"Li",
"Ti",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Na-O-P-Ti",
"density": 2.9015289228221284,
"density_atomic": 0.08217516952365049,
"volume": 1387.2803750917744,
"volume_molar": 7.3284190284107575,
"formula_full": "Na2 Li10 Ti6 Cr6 P18 O72",
"formula_reduced": "NaLi5Ti3Cr3(PO4)9",
"formula_anonymous": "AB3C3D5E9F36",
"energy": -897.69419797,
"energy_per_atom": -7.874510508508772,
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"updated_at": "2021-11-28T01:34:52.128000Z",
"spacegroup": 1
},
{
"id": "mp-1222625",
"created_at": "2022-09-04T14:40:06.871866Z",
"structure_string": "Li4 Mn1 Co2 Ni1 O8\n1.0\n2.948986 0.000000 0.000000\n0.000000 5.083969 0.000000\n0.000000 1.871445 9.754533\nLi Mn Co Ni O\n4 1 2 1 8\ndirect\n0.000000 0.741764 0.260488 Li\n0.000000 0.258236 0.739512 Li\n0.500000 0.244938 0.267150 Li\n0.500000 0.755062 0.732850 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n0.500000 0.644984 0.111222 O\n0.500000 0.149666 0.613810 O\n0.000000 0.109638 0.109013 O\n0.000000 0.625445 0.619081 O\n0.500000 0.355016 0.888778 O\n0.500000 0.850334 0.386190 O\n0.000000 0.890362 0.890987 O\n0.000000 0.374555 0.380919 O\n",
"nsites": 16,
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"elements": [
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"Mn",
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"Ni",
"O"
],
"chemical_system": "Co-Li-Mn-Ni-O",
"density": 4.397099838620729,
"density_atomic": 0.1094051827282031,
"volume": 146.24535694756833,
"volume_molar": 5.504438281466877,
"formula_full": "Li4 Mn1 Co2 Ni1 O8",
"formula_reduced": "Li4MnCo2NiO8",
"formula_anonymous": "ABC2D4E8",
"energy": -104.35871401,
"energy_per_atom": -6.522419625625,
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"updated_at": "2021-11-28T01:34:49.322000Z",
"spacegroup": 10
},
{
"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,
"volume_molar": 6.975501283210652,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
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"energy": -337.40363406999995,
"energy_per_atom": -8.033419858809523,
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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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],
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"density": 9.9134373802693,
"density_atomic": 0.035020931214915306,
"volume": 114.21740831084504,
"volume_molar": 17.19583275225757,
"formula_full": "Mn1 Bi3",
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"energy": -19.25140804,
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"spacegroup": 221
},
{
"id": "mp-780702",
"created_at": "2022-09-04T14:40:06.810643Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.811556 0.000000 0.000000\n0.479197 5.717875 0.000000\n0.496550 0.543243 7.861343\nMn O F\n6 5 7\ndirect\n0.498233 0.487830 0.006497 Mn\n0.560056 0.839007 0.667299 Mn\n0.507573 0.165407 0.323053 Mn\n0.973386 0.333087 0.678058 Mn\n0.000229 0.664528 0.329861 Mn\n0.977501 0.007416 0.993724 Mn\n0.824020 0.050916 0.775269 O\n0.695986 0.201606 0.101328 O\n0.693040 0.530137 0.785990 O\n0.704016 0.878457 0.421650 O\n0.305828 0.460478 0.234031 O\n0.800418 0.377945 0.434868 F\n0.805299 0.697092 0.102553 F\n0.297561 0.137178 0.557150 F\n0.299163 0.799144 0.903185 F\n0.166565 0.616465 0.572161 F\n0.180885 0.957331 0.214417 F\n0.210242 0.295974 0.898910 F\n",
"nsites": 18,
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"elements": [
"Mn",
"O",
"F"
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