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{
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"results": [
{
"id": "mp-1032498",
"created_at": "2022-09-04T14:39:38.102151Z",
"structure_string": "K1 Mg6 Fe1 O8\n1.0\n8.779490 0.000000 -0.000000\n-0.000000 4.410944 0.000000\n0.000000 0.000000 4.410944\nK Mg Fe O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256796 0.000000 0.500000 Mg\n0.743204 0.000000 0.500000 Mg\n0.256796 0.500000 -0.000000 Mg\n0.743204 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Fe\n0.242055 0.000000 0.000000 O\n0.757945 -0.000000 -0.000000 O\n0.275512 0.500000 0.500000 O\n0.724488 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Fe-K-Mg-O",
"density": 3.584846278449769,
"density_atomic": 0.09366721463138929,
"volume": 170.81750602881877,
"volume_molar": 6.429294159860595,
"formula_full": "K1 Mg6 Fe1 O8",
"formula_reduced": "KMg6FeO8",
"formula_anonymous": "ABC6D8",
"energy": -97.83995523,
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"updated_at": "2021-11-28T01:34:35.703000Z",
"spacegroup": 123
},
{
"id": "mp-767627",
"created_at": "2022-09-04T14:39:39.510676Z",
"structure_string": "Mn6 O4 F12\n1.0\n10.251573 0.000667 -0.045696\n0.000310 4.734586 0.000010\n-0.503187 -0.000021 5.479188\nMn O F\n6 4 12\ndirect\n0.000003 0.499986 0.499928 Mn\n0.245586 0.977219 0.737766 Mn\n0.254369 0.477221 0.262197 Mn\n0.499990 0.000054 0.500052 Mn\n0.745643 0.522812 0.737801 Mn\n0.754389 0.022770 0.262240 Mn\n0.174562 0.681068 0.515202 O\n0.325423 0.181217 0.484769 O\n0.674575 0.818743 0.515272 O\n0.825434 0.318918 0.484795 O\n0.085314 0.165953 0.701894 F\n0.085410 0.313027 0.221262 F\n0.189505 0.761749 0.011597 F\n0.310433 0.261773 0.988443 F\n0.414547 0.813120 0.778652 F\n0.414656 0.665875 0.298060 F\n0.585369 0.334158 0.701950 F\n0.585445 0.186857 0.221390 F\n0.689574 0.738205 0.011530 F\n0.810483 0.238258 0.988398 F\n0.914606 0.686953 0.778708 F\n0.914681 0.834061 0.298096 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8828792869524213,
"density_atomic": 0.082758341708451,
"volume": 265.83422946660414,
"volume_molar": 7.276777948518317,
"formula_full": "Mn6 O4 F12",
"formula_reduced": "Mn3(OF3)2",
"formula_anonymous": "A2B3C6",
"energy": -151.18354088,
"energy_per_atom": -6.871979130909091,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.154000Z",
"spacegroup": 14
},
{
"id": "mp-1177916",
"created_at": "2022-09-04T14:39:39.525117Z",
"structure_string": "Li8 Mn4 Cr12 O32\n1.0\n8.338659 0.000000 0.000000\n0.000000 8.338659 0.000000\n0.000000 0.000000 8.424175\nLi Mn Cr O\n8 4 12 32\ndirect\n0.748876 0.001498 0.626587 Li\n0.998502 0.251124 0.873413 Li\n0.501498 0.751124 0.876587 Li\n0.751124 0.501498 0.123413 Li\n0.251124 0.998502 0.126587 Li\n0.001498 0.748876 0.373413 Li\n0.498502 0.248876 0.376587 Li\n0.248876 0.498502 0.623413 Li\n0.622023 0.377977 0.750000 Mn\n0.877977 0.877977 0.000000 Mn\n0.377977 0.622023 0.250000 Mn\n0.122023 0.122023 0.500000 Mn\n0.871549 0.627785 0.750631 Cr\n0.124971 0.875029 0.750000 Cr\n0.372215 0.128451 0.749369 Cr\n0.127785 0.628451 0.000631 Cr\n0.375029 0.375029 0.000000 Cr\n0.628451 0.127785 0.999369 Cr\n0.128451 0.372215 0.250631 Cr\n0.875029 0.124971 0.250000 Cr\n0.627785 0.871549 0.249369 Cr\n0.872215 0.371549 0.500631 Cr\n0.624971 0.624971 0.500000 Cr\n0.371549 0.872215 0.499369 Cr\n0.854191 0.387703 0.739913 O\n0.631134 0.611046 0.736482 O\n0.353948 0.883712 0.738935 O\n0.889985 0.870806 0.767974 O\n0.129194 0.110015 0.732026 O\n0.116288 0.646052 0.761065 O\n0.388954 0.368866 0.763518 O\n0.612297 0.145809 0.760087 O\n0.887703 0.645809 0.989913 O\n0.111046 0.868866 0.986482 O\n0.383712 0.146052 0.988935 O\n0.370806 0.610015 0.017974 O\n0.610015 0.370806 0.982026 O\n0.146052 0.383712 0.011065 O\n0.868866 0.111046 0.013518 O\n0.645809 0.887703 0.010087 O\n0.145809 0.612297 0.239913 O\n0.368866 0.388954 0.236482 O\n0.646052 0.116288 0.238935 O\n0.110015 0.129194 0.267974 O\n0.870806 0.889985 0.232026 O\n0.883712 0.353948 0.261065 O\n0.611046 0.631134 0.263518 O\n0.387703 0.854191 0.260087 O\n0.112297 0.354191 0.489913 O\n0.888954 0.131134 0.486482 O\n0.616288 0.853948 0.488935 O\n0.629194 0.389985 0.517974 O\n0.389985 0.629194 0.482026 O\n0.853948 0.616288 0.511065 O\n0.131134 0.888954 0.513518 O\n0.354191 0.112297 0.510087 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.000573193425201,
"density_atomic": 0.09560227310000793,
"volume": 585.7601308435349,
"volume_molar": 6.299160642028187,
"formula_full": "Li8 Mn4 Cr12 O32",
"formula_reduced": "Li2MnCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -452.26958291000005,
"energy_per_atom": -8.076242551964286,
"energy_above_hull": null,
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"energy_uncorrected": -399.62558291,
"band_gap": 0.9677999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.474000Z",
"spacegroup": 96
},
{
"id": "mp-1226198",
"created_at": "2022-09-04T14:39:39.527287Z",
"structure_string": "Co8 Cu6 Ni4 Se24\n1.0\n3.567547 6.180901 0.000000\n-3.567547 6.180901 0.000000\n0.000000 0.008401 17.506891\nCo Cu Ni Se\n8 6 4 24\ndirect\n0.166747 0.166747 0.666640 Co\n0.833253 0.833253 0.333360 Co\n0.500000 0.000000 0.000000 Co\n0.166328 0.666886 0.666484 Co\n0.833672 0.333114 0.333516 Co\n0.000000 0.500000 0.000000 Co\n0.666886 0.166328 0.666484 Co\n0.333114 0.833672 0.333516 Co\n0.333389 0.333389 0.458570 Cu\n0.999789 0.999789 0.125186 Cu\n0.666619 0.666619 0.791884 Cu\n0.333381 0.333381 0.208116 Cu\n0.000211 0.000211 0.874814 Cu\n0.666611 0.666611 0.541430 Cu\n0.666796 0.666796 0.166727 Ni\n0.333204 0.333204 0.833273 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.150067 0.150067 0.411255 Se\n0.816665 0.816665 0.078099 Se\n0.483182 0.483182 0.744424 Se\n0.000125 0.000125 0.262902 Se\n0.668120 0.668120 0.929432 Se\n0.333377 0.333377 0.596338 Se\n0.699934 0.149955 0.411263 Se\n0.366077 0.818844 0.078594 Se\n0.033601 0.483146 0.744742 Se\n0.149955 0.699934 0.411263 Se\n0.818844 0.366077 0.078594 Se\n0.483146 0.033601 0.744742 Se\n0.516818 0.516818 0.255576 Se\n0.183335 0.183335 0.921901 Se\n0.849933 0.849933 0.588745 Se\n0.666623 0.666623 0.403662 Se\n0.331880 0.331880 0.070568 Se\n0.999875 0.999875 0.737098 Se\n0.966399 0.516854 0.255258 Se\n0.633923 0.181156 0.921406 Se\n0.300066 0.850045 0.588737 Se\n0.516854 0.966399 0.255258 Se\n0.181156 0.633923 0.921406 Se\n0.850045 0.300066 0.588737 Se\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Co",
"Cu",
"Ni",
"Se"
],
"chemical_system": "Co-Cu-Ni-Se",
"density": 6.414710593452836,
"density_atomic": 0.05439873192336896,
"volume": 772.0768208193722,
"volume_molar": 11.070369744065614,
"formula_full": "Co8 Cu6 Ni4 Se24",
"formula_reduced": "Co4Cu3(NiSe6)2",
"formula_anonymous": "A2B3C4D12",
"energy": -213.56456551,
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"updated_at": "2021-11-28T01:34:31.947000Z",
"spacegroup": 12
},
{
"id": "mp-1216076",
"created_at": "2022-09-04T14:39:39.532348Z",
"structure_string": "Zn5 Cr20 Ga4 Se40\n1.0\n-8.405909 8.405909 5.317721\n8.405909 -8.405909 5.317721\n8.405909 8.405909 -5.317721\nZn Cr Ga Se\n5 20 4 40\ndirect\n0.900287 0.700160 0.600028 Zn\n0.299840 0.899868 0.200127 Zn\n0.699741 0.099713 0.799873 Zn\n0.100132 0.300259 0.399972 Zn\n0.250000 0.750000 0.500000 Zn\n0.175644 0.523000 0.954081 Cr\n0.574400 0.724587 0.551100 Cr\n0.972219 0.921130 0.153023 Cr\n0.374808 0.124473 0.753867 Cr\n0.775598 0.324999 0.351519 Cr\n0.976700 0.425600 0.150187 Cr\n0.379059 0.625192 0.749665 Cr\n0.778437 0.824356 0.347356 Cr\n0.180805 0.027781 0.948911 Cr\n0.575921 0.224402 0.549400 Cr\n0.078870 0.231893 0.051089 Cr\n0.477000 0.431081 0.652644 Cr\n0.875527 0.629394 0.250335 Cr\n0.275413 0.826513 0.849813 Cr\n0.675001 0.026521 0.450599 Cr\n0.370606 0.620941 0.246133 Cr\n0.768107 0.819195 0.846977 Cr\n0.173487 0.023300 0.448900 Cr\n0.568919 0.221563 0.045919 Cr\n0.973479 0.424079 0.648481 Cr\n0.849477 0.550416 0.900137 Ga\n0.650279 0.949340 0.099863 Ga\n0.050660 0.150523 0.700939 Ga\n0.449584 0.349721 0.299061 Ga\n0.622894 0.868305 0.262727 Se\n0.023442 0.069015 0.863160 Se\n0.422944 0.268701 0.462521 Se\n0.822389 0.468327 0.062614 Se\n0.222605 0.668548 0.662934 Se\n0.440328 0.777395 0.445942 Se\n0.839718 0.976558 0.045573 Se\n0.240225 0.177611 0.645937 Se\n0.639833 0.377106 0.245412 Se\n0.039577 0.577056 0.845756 Se\n0.531673 0.594288 0.354063 Se\n0.930985 0.794145 0.954427 Se\n0.331452 0.994386 0.554058 Se\n0.731299 0.193821 0.154244 Se\n0.131695 0.394421 0.754588 Se\n0.806179 0.960423 0.537479 Se\n0.205855 0.160282 0.136840 Se\n0.605579 0.360167 0.737273 Se\n0.005614 0.559672 0.337066 Se\n0.405712 0.759775 0.937386 Se\n0.126978 0.381284 0.237823 Se\n0.527068 0.581219 0.837357 Se\n0.927516 0.781372 0.437961 Se\n0.326979 0.980855 0.037777 Se\n0.726962 0.181201 0.637604 Se\n0.310289 0.472932 0.054151 Se\n0.710797 0.673021 0.653875 Se\n0.110845 0.873022 0.254306 Se\n0.510445 0.072484 0.853857 Se\n0.910642 0.273038 0.454239 Se\n0.218628 0.656589 0.146143 Se\n0.618716 0.856540 0.745694 Se\n0.019145 0.056922 0.346125 Se\n0.418781 0.256138 0.945849 Se\n0.818799 0.456403 0.545761 Se\n0.943078 0.289203 0.962223 Se\n0.343411 0.489555 0.562039 Se\n0.743862 0.689711 0.162643 Se\n0.143460 0.889155 0.762177 Se\n0.543597 0.089358 0.362396 Se\n",
"nsites": 69,
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"elements": [
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"Cr",
"Ga",
"Se"
],
"chemical_system": "Cr-Ga-Se-Zn",
"density": 5.30787396924901,
"density_atomic": 0.04590861419261663,
"volume": 1502.9859039199032,
"volume_molar": 13.117670541596366,
"formula_full": "Zn5 Cr20 Ga4 Se40",
"formula_reduced": "Zn5Cr20(GaSe10)4",
"formula_anonymous": "A4B5C20D40",
"energy": -409.33954561,
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"energy_above_hull": null,
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"energy_uncorrected": -390.45954561,
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"updated_at": "2021-11-28T01:34:37.438000Z",
"spacegroup": 82
},
{
"id": "mp-1235424",
"created_at": "2022-09-04T14:39:39.540999Z",
"structure_string": "Li1 Fe8 O14 F2\n1.0\n4.713204 -0.002043 0.011557\n-0.000304 4.720662 0.006910\n0.034889 0.015023 11.938978\nLi Fe O F\n1 8 14 2\ndirect\n0.008933 0.509648 0.695077 Li\n0.014043 0.999215 0.009960 Fe\n0.010109 0.001898 0.252624 Fe\n0.038383 0.026021 0.499665 Fe\n0.017307 0.003068 0.751677 Fe\n0.510988 0.501803 0.127064 Fe\n0.508877 0.497488 0.627621 Fe\n0.487081 0.531060 0.880193 Fe\n0.508542 0.497287 0.369279 Fe\n0.199297 0.809465 0.133269 O\n0.205196 0.803000 0.624545 O\n0.184294 0.821525 0.880429 O\n0.206019 0.815670 0.373830 O\n0.315849 0.318023 0.005259 O\n0.321091 0.308281 0.245962 O\n0.338468 0.319985 0.498808 O\n0.307035 0.315837 0.757159 O\n0.694301 0.699496 0.005563 O\n0.700697 0.691972 0.248752 O\n0.702417 0.701956 0.753080 O\n0.819842 0.191678 0.130582 O\n0.828673 0.199086 0.373864 O\n0.829842 0.210929 0.626510 O\n0.714574 0.709917 0.499252 F\n0.805917 0.210145 0.879974 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.47395195248567,
"density_atomic": 0.09411473811028448,
"volume": 265.6332100792203,
"volume_molar": 6.398722326510861,
"formula_full": "Li1 Fe8 O14 F2",
"formula_reduced": "LiFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -180.75176138,
"energy_per_atom": -7.2300704552,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:36.350000Z",
"spacegroup": 1
},
{
"id": "mp-754320",
"created_at": "2022-09-04T14:39:39.556364Z",
"structure_string": "Li4 Mn2 P2 C2 O14\n1.0\n5.024292 0.000000 0.000000\n-0.009345 6.460194 0.000000\n-0.548878 -0.123339 8.431195\nLi Mn P C O\n4 2 2 2 14\ndirect\n0.744056 0.960914 0.265148 Li\n0.744150 0.532815 0.263693 Li\n0.254230 0.468563 0.732496 Li\n0.775482 0.235499 0.891885 Li\n0.192908 0.248232 0.336255 Mn\n0.809412 0.753957 0.675618 Mn\n0.266556 0.745480 0.416551 P\n0.718161 0.255553 0.584259 P\n0.290522 0.259236 0.044101 C\n0.725636 0.742152 0.959487 C\n0.040727 0.249485 0.069473 O\n0.656230 0.743968 0.100735 O\n0.458432 0.245066 0.174593 O\n0.157584 0.939806 0.327076 O\n0.157904 0.557548 0.313750 O\n0.834912 0.248978 0.416374 O\n0.577252 0.746509 0.434773 O\n0.415411 0.287369 0.553666 O\n0.159459 0.735524 0.584057 O\n0.789834 0.064545 0.683187 O\n0.841110 0.434168 0.690164 O\n0.544101 0.736292 0.836940 O\n0.387588 0.282888 0.911420 O\n0.968004 0.749266 0.918076 O\n",
"nsites": 24,
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"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7160027504058224,
"density_atomic": 0.08770042057079043,
"volume": 273.65889289695673,
"volume_molar": 6.866718221880157,
"formula_full": "Li4 Mn2 P2 C2 O14",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -180.4004888,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:36.595000Z",
"spacegroup": 1
},
{
"id": "mp-1103631",
"created_at": "2022-09-04T14:39:39.598966Z",
"structure_string": "Re2 N2 O8\n1.0\n-2.373402 2.373402 8.275823\n2.373402 -2.373402 8.275823\n2.373402 2.373402 -8.275823\nRe N O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.854992 0.831272 0.566456 O\n0.264816 0.288536 0.433544 O\n0.485184 0.961464 0.066456 O\n0.895008 0.418728 0.933544 O\n0.168728 0.735184 0.023720 O\n0.711464 0.145008 0.976280 O\n0.038536 0.104992 0.523720 O\n0.581272 0.514816 0.476280 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "N-O-Re",
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