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{
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"results": [
{
"id": "mp-778867",
"created_at": "2022-09-04T14:46:08.282933Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n5.303976 0.000000 0.000000\n0.358613 10.296973 0.000000\n2.633169 0.019429 13.718784\nLi Mn B O\n9 12 12 36\ndirect\n0.141466 0.838036 0.007998 Li\n0.177672 0.096883 0.336709 Li\n0.164802 0.328684 0.984876 Li\n0.502879 0.329204 0.324418 Li\n0.480126 0.840214 0.342830 Li\n0.512080 0.599665 0.664531 Li\n0.843865 0.330616 0.652896 Li\n0.813517 0.844629 0.675791 Li\n0.835953 0.600472 0.000899 Li\n0.036402 0.865866 0.229332 Mn\n0.273619 0.117593 0.109533 Mn\n0.064048 0.617512 0.557284 Mn\n0.286041 0.366356 0.765871 Mn\n0.608782 0.363617 0.104056 Mn\n0.378636 0.872172 0.557320 Mn\n0.626783 0.121471 0.450966 Mn\n0.715893 0.613407 0.229114 Mn\n0.396915 0.617500 0.886254 Mn\n0.953767 0.376411 0.436886 Mn\n0.704644 0.874051 0.895550 Mn\n0.950013 0.120456 0.782866 Mn\n0.053061 0.354281 0.217506 B\n0.068952 0.119904 0.554107 B\n0.271204 0.625904 0.111814 B\n0.407008 0.378060 0.550892 B\n0.269960 0.877461 0.779909 B\n0.597702 0.878382 0.116620 B\n0.389226 0.123958 0.882533 B\n0.715425 0.121382 0.222718 B\n0.611883 0.636604 0.451333 B\n0.725918 0.367965 0.885058 B\n0.946446 0.878772 0.450316 B\n0.944994 0.628435 0.779750 B\n0.184205 0.638048 0.024377 O\n0.108822 0.666702 0.196758 O\n0.199141 0.311378 0.124704 O\n0.012717 0.838882 0.538833 O\n0.164273 0.349973 0.297278 O\n0.125982 0.896986 0.367557 O\n0.145632 0.409789 0.557336 O\n0.015555 0.926771 0.777496 O\n0.340508 0.925974 0.110364 O\n0.312243 0.056990 0.548573 O\n0.195887 0.579127 0.773894 O\n0.520703 0.575907 0.112449 O\n0.306336 0.159430 0.796506 O\n0.548624 0.130783 0.310709 O\n0.633051 0.154076 0.136618 O\n0.230287 0.138930 0.970984 O\n0.526047 0.655705 0.367255 O\n0.451891 0.681954 0.542004 O\n0.548657 0.328904 0.463555 O\n0.327217 0.838881 0.869209 O\n0.649807 0.846559 0.207384 O\n0.519474 0.399049 0.630734 O\n0.444177 0.863298 0.695258 O\n0.773852 0.859514 0.033442 O\n0.469752 0.402870 0.885742 O\n0.800257 0.399510 0.221622 O\n0.686503 0.905435 0.448616 O\n0.639140 0.075914 0.875810 O\n0.974631 0.083374 0.221272 O\n0.839792 0.574638 0.458658 O\n0.914153 0.145277 0.640571 O\n0.002451 0.159241 0.465768 O\n0.843588 0.645936 0.696624 O\n0.793985 0.663122 0.870030 O\n0.876086 0.315248 0.797360 O\n0.834483 0.388921 0.964833 O\n",
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"elements": [
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"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.163581172220413,
"density_atomic": 0.09209209402877191,
"volume": 749.2499842434102,
"volume_molar": 6.539259231219707,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -555.75836529,
"energy_per_atom": -8.054469062173913,
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"energy_uncorrected": -511.01036529,
"band_gap": 0.2851999999999999,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:24.349000Z",
"spacegroup": 1
},
{
"id": "mp-1233052",
"created_at": "2022-09-04T14:46:08.328131Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.215220 0.038343 -2.632682\n-2.521732 9.038361 -1.340123\n0.000103 0.006371 9.968857\nSr Mg Te O\n6 1 8 22\ndirect\n0.275700 0.025699 0.094016 Sr\n0.698329 0.966289 0.866973 Sr\n0.875897 0.045850 0.300603 Sr\n0.129327 0.953215 0.666159 Sr\n0.330154 0.578127 0.612141 Sr\n0.672848 0.486376 0.372779 Sr\n0.958501 0.306161 0.558112 Mg\n0.068805 0.349908 0.215114 Te\n0.917065 0.635057 0.779141 Te\n0.042274 0.291005 0.855838 Te\n0.973943 0.727920 0.209449 Te\n0.453717 0.685010 0.029059 Te\n0.548571 0.290836 0.975520 Te\n0.491577 0.833216 0.439935 Te\n0.507702 0.219075 0.559047 Te\n0.987705 0.533373 0.632172 O\n0.004560 0.399733 0.386078 O\n0.419745 0.624927 0.382911 O\n0.547002 0.426611 0.590629 O\n0.828265 0.204461 0.102585 O\n0.160781 0.773968 0.883227 O\n0.679174 0.204686 0.745622 O\n0.273239 0.870341 0.298539 O\n0.412420 0.849668 0.601336 O\n0.673851 0.220201 0.451424 O\n0.073153 0.144980 0.550106 O\n0.950343 0.804920 0.384920 O\n0.491781 0.293224 0.145329 O\n0.521816 0.707959 0.868399 O\n0.543349 0.881762 0.139475 O\n0.435096 0.084827 0.897387 O\n0.934180 0.876175 0.102357 O\n0.026913 0.087031 0.866109 O\n0.197830 0.206893 0.273832 O\n0.801268 0.763357 0.672437 O\n0.681713 0.615367 0.137360 O\n0.319741 0.360363 0.867769 O\n",
"nsites": 37,
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"elements": [
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"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.903282063409967,
"density_atomic": 0.056820195660104066,
"volume": 651.1769199341092,
"volume_molar": 10.59859208515258,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -227.12945721,
"energy_per_atom": -6.138633978648649,
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"updated_at": "2021-11-28T01:37:23.127000Z",
"spacegroup": 1
},
{
"id": "mp-7786",
"created_at": "2022-09-04T14:46:08.347107Z",
"structure_string": "Cs1 Cu3 S2\n1.0\n2.691231 -4.661350 0.000000\n2.691231 4.661350 0.000000\n0.000000 0.000000 6.636221\nCs Cu S\n1 3 2\ndirect\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.666667 0.333333 0.770529 S\n0.333333 0.666667 0.229471 S\n",
"nsites": 6,
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"elements": [
"Cs",
"Cu",
"S"
],
"chemical_system": "Cs-Cu-S",
"density": 3.8663541541671274,
"density_atomic": 0.036036095076932256,
"volume": 166.49972720936606,
"volume_molar": 16.711413229273408,
"formula_full": "Cs1 Cu3 S2",
"formula_reduced": "CsCu3S2",
"formula_anonymous": "AB2C3",
"energy": -25.71945541,
"energy_per_atom": -4.286575901666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:22.557000Z",
"spacegroup": 164
},
{
"id": "mp-542869",
"created_at": "2022-09-04T14:46:08.360505Z",
"structure_string": "Cd4 Fe4 C20 N24 O4\n1.0\n7.597330 0.000000 0.000000\n0.000000 11.246542 0.000000\n0.000000 0.000000 14.140396\nCd Fe C N O\n4 4 20 24 4\ndirect\n0.250000 0.364874 0.321557 Cd\n0.750000 0.635126 0.678443 Cd\n0.750000 0.864874 0.178443 Cd\n0.250000 0.135126 0.821557 Cd\n0.250000 0.811488 0.446304 Fe\n0.750000 0.188512 0.553696 Fe\n0.750000 0.311488 0.053696 Fe\n0.250000 0.688512 0.946304 Fe\n0.250000 0.650775 0.398584 C\n0.750000 0.349225 0.601416 C\n0.750000 0.150775 0.101416 C\n0.250000 0.849225 0.898584 C\n0.429853 0.754117 0.531830 C\n0.929853 0.245883 0.468170 C\n0.570147 0.254117 0.968170 C\n0.070147 0.745883 0.031830 C\n0.570147 0.245883 0.468170 C\n0.070147 0.754117 0.531830 C\n0.429853 0.745883 0.031830 C\n0.929853 0.254117 0.968170 C\n0.429956 0.837802 0.351691 C\n0.929956 0.162198 0.648309 C\n0.570044 0.337802 0.148309 C\n0.070044 0.662198 0.851691 C\n0.570044 0.162198 0.648309 C\n0.070044 0.837802 0.351691 C\n0.429956 0.662198 0.851691 C\n0.929956 0.337802 0.148309 C\n0.250000 0.553891 0.369202 N\n0.750000 0.446109 0.630798 N\n0.750000 0.053891 0.130798 N\n0.250000 0.946109 0.869202 N\n0.540351 0.721035 0.582789 N\n0.040351 0.278965 0.417211 N\n0.459649 0.221035 0.917211 N\n0.959649 0.778965 0.082789 N\n0.459649 0.278965 0.417211 N\n0.959649 0.721035 0.582789 N\n0.540351 0.778965 0.082789 N\n0.040351 0.221035 0.917211 N\n0.540324 0.853792 0.295673 N\n0.040324 0.146208 0.704327 N\n0.459676 0.353792 0.204327 N\n0.959676 0.646208 0.795673 N\n0.459676 0.146208 0.704327 N\n0.959676 0.853792 0.295673 N\n0.540324 0.646208 0.795673 N\n0.040324 0.353792 0.204327 N\n0.250000 0.950114 0.486934 N\n0.750000 0.049886 0.513066 N\n0.750000 0.450114 0.013066 N\n0.250000 0.549886 0.986934 N\n0.250000 0.046198 0.514706 O\n0.750000 0.953802 0.485294 O\n0.750000 0.546198 0.985294 O\n0.250000 0.453802 0.014706 O\n",
"nsites": 56,
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"elements": [
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"Fe",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-Fe-N-O",
"density": 1.80510864698709,
"density_atomic": 0.04634964952913982,
"volume": 1208.20762549225,
"volume_molar": 12.99285069289231,
"formula_full": "Cd4 Fe4 C20 N24 O4",
"formula_reduced": "CdFeC5N6O",
"formula_anonymous": "ABCD5E6",
"energy": -427.1437985,
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"updated_at": "2021-11-28T01:37:23.204000Z",
"spacegroup": 62
},
{
"id": "mp-1194388",
"created_at": "2022-09-04T14:46:08.236924Z",
"structure_string": "V4 Ag4 O4 F16\n1.0\n5.184525 0.000000 0.000000\n0.000000 5.734978 0.000000\n0.000000 2.354896 13.897398\nV Ag O F\n4 4 4 16\ndirect\n0.944352 0.176882 0.142515 V\n0.444352 0.823118 0.357485 V\n0.055648 0.823118 0.857485 V\n0.555648 0.176882 0.642515 V\n0.434351 0.653791 0.112370 Ag\n0.934351 0.346209 0.387630 Ag\n0.565649 0.346209 0.887630 Ag\n0.065649 0.653791 0.612370 Ag\n0.154183 0.351020 0.081896 O\n0.654183 0.648980 0.418104 O\n0.845817 0.648980 0.918104 O\n0.345817 0.351020 0.581896 O\n0.033672 0.886262 0.116111 F\n0.533672 0.113738 0.383889 F\n0.966328 0.113738 0.883889 F\n0.466328 0.886262 0.616111 F\n0.754004 0.391516 0.199397 F\n0.254004 0.608484 0.300603 F\n0.245996 0.608484 0.800603 F\n0.745996 0.391516 0.699397 F\n0.672989 0.179640 0.057856 F\n0.172989 0.820360 0.442144 F\n0.327011 0.820360 0.942144 F\n0.827011 0.179640 0.557856 F\n0.105567 0.098738 0.261918 F\n0.605567 0.901262 0.238082 F\n0.894433 0.901262 0.738082 F\n0.394433 0.098738 0.761918 F\n",
"nsites": 28,
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"elements": [
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"Ag",
"O",
"F"
],
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"density": 4.031503990835478,
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"volume": 413.2132361127612,
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"formula_full": "V4 Ag4 O4 F16",
"formula_reduced": "VAgOF4",
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"energy": -164.13894251,
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"spacegroup": 14
},
{
"id": "mp-1013730",
"created_at": "2022-09-04T14:46:08.244261Z",
"structure_string": "Cd10 S8 Cl4\n1.0\n-3.366906 6.457360 7.117267\n3.366906 -6.457360 7.117267\n3.366906 6.457360 -7.117267\nCd S Cl\n10 8 4\ndirect\n0.750000 0.750000 0.000000 Cd\n0.250000 0.250000 0.000000 Cd\n0.453321 0.750000 0.703321 Cd\n0.046679 0.750000 0.296679 Cd\n0.546679 0.250000 0.296679 Cd\n0.953321 0.250000 0.703321 Cd\n0.901834 0.695047 0.596880 Cd\n0.098166 0.304953 0.403120 Cd\n0.598166 0.195047 0.793213 Cd\n0.401834 0.804953 0.206787 Cd\n0.021710 0.966226 0.661219 S\n0.305008 0.360492 0.338781 S\n0.478290 0.139508 0.944516 S\n0.194992 0.533774 0.055484 S\n0.978290 0.033774 0.338781 S\n0.694992 0.639508 0.661219 S\n0.521710 0.860492 0.055484 S\n0.805008 0.466226 0.944516 S\n0.605766 0.807546 0.413312 Cl\n0.394234 0.192454 0.586688 Cl\n0.894234 0.307546 0.201780 Cl\n0.105766 0.692454 0.798220 Cl\n",
"nsites": 22,
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],
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"density": 4.08442206256304,
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"volume": 618.9552350146278,
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"formula_full": "Cd10 S8 Cl4",
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"updated_at": "2021-11-28T01:37:26.652000Z",
"spacegroup": 72
},
{
"id": "mp-1247103",
"created_at": "2022-09-04T14:46:08.247122Z",
"structure_string": "Mg2 Mn1 Co3 S8\n1.0\n6.055757 0.000873 3.497547\n2.019775 5.686280 3.496895\n-0.002122 -0.002306 6.998768\nMg Mn Co S\n2 1 3 8\ndirect\n0.874911 0.875276 0.874859 Mg\n0.125093 0.124713 0.125149 Mg\n0.500002 0.000029 0.499996 Mn\n0.499999 0.500005 0.499994 Co\n0.499998 0.499993 0.000000 Co\n0.999999 0.499995 0.500003 Co\n0.735849 0.725960 0.735808 S\n0.264172 0.274069 0.697573 S\n0.268474 0.694574 0.268479 S\n0.697635 0.274026 0.264184 S\n0.731520 0.305417 0.731513 S\n0.302369 0.725975 0.735809 S\n0.264153 0.274025 0.264203 S\n0.735832 0.725938 0.302430 S\n",
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"density": 3.6981592540918973,
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"volume": 241.06308353853305,
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"formula_full": "Mg2 Mn1 Co3 S8",
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},
{
"id": "mp-1177800",
"created_at": "2022-09-04T14:46:08.258746Z",
"structure_string": "Li4 V2 Cr6 O16\n1.0\n-2.988816 1.735053 4.857854\n5.823933 6.822832 4.805501\n-2.997016 5.190716 0.000086\nLi V Cr O\n4 2 6 16\ndirect\n0.435680 0.694466 0.434906 Li\n0.935682 0.194461 0.934906 Li\n0.064353 0.805531 0.065049 Li\n0.564353 0.305536 0.565049 Li\n0.250039 0.250015 0.249926 V\n0.750078 0.749993 0.749914 V\n0.499942 0.999927 0.500084 Cr\n0.500050 0.999932 0.999978 Cr\n0.499990 0.500047 0.000047 Cr\n0.999890 0.500051 0.000045 Cr\n0.999917 0.500030 0.500034 Cr\n0.000003 0.999994 0.500005 Cr\n0.369710 0.895217 0.367541 O\n0.869653 0.395201 0.867598 O\n0.130324 0.604785 0.132440 O\n0.630277 0.104790 0.632443 O\n0.584339 0.127044 0.144098 O\n0.084414 0.627199 0.643952 O\n0.143538 0.127850 0.583722 O\n0.643441 0.627852 0.083767 O\n0.143613 0.127870 0.144630 O\n0.643561 0.627799 0.644697 O\n0.356403 0.372172 0.355306 O\n0.856463 0.872183 0.855304 O\n0.356485 0.372172 0.916351 O\n0.856523 0.872132 0.416236 O\n0.915687 0.372924 0.355922 O\n0.415592 0.872826 0.856049 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 295.75070529270414,
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"formula_full": "Li4 V2 Cr6 O16",
"formula_reduced": "Li2VCr3O8",
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"energy": -229.73205429,
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