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{
"id": "mp-1226398",
"created_at": "2022-09-04T14:45:38.488957Z",
"structure_string": "Cr8 Co4 P12\n1.0\n3.108823 0.000000 0.000000\n0.000000 5.262367 0.000000\n0.000000 0.002856 17.620320\nCr Co P\n8 4 12\ndirect\n0.000000 0.009016 0.603188 Cr\n0.000000 0.008055 0.937514 Cr\n0.500000 0.496656 0.100859 Cr\n0.500000 0.494048 0.431538 Cr\n0.500000 0.492888 0.766203 Cr\n0.500000 0.996528 0.066815 Cr\n0.500000 0.995845 0.397848 Cr\n0.500000 0.995177 0.731794 Cr\n0.000000 0.501116 0.233270 Co\n0.000000 0.506157 0.565720 Co\n0.000000 0.505424 0.899320 Co\n0.000000 0.001457 0.265747 Co\n0.000000 0.686199 0.022156 P\n0.000000 0.690404 0.353058 P\n0.000000 0.688299 0.688312 P\n0.000000 0.189761 0.146502 P\n0.000000 0.183182 0.479279 P\n0.000000 0.183500 0.813008 P\n0.500000 0.312354 0.307251 P\n0.500000 0.316915 0.641949 P\n0.500000 0.317843 0.976429 P\n0.500000 0.811688 0.191396 P\n0.500000 0.808701 0.523715 P\n0.500000 0.808786 0.857129 P\n",
"nsites": 24,
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"elements": [
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"updated_at": "2021-11-28T01:37:11.949000Z",
"spacegroup": 6
},
{
"id": "mp-1233375",
"created_at": "2022-09-04T14:45:38.492481Z",
"structure_string": "Mg1 Mn9 Cd1 O10\n1.0\n-5.538419 2.639890 1.883844\n3.335799 -5.069759 6.564163\n5.484346 2.112392 2.302820\nMg Mn Cd O\n1 9 1 10\ndirect\n0.583582 0.221051 0.277015 Mg\n0.470688 0.525640 0.257228 Mn\n0.031298 0.997825 0.937099 Mn\n0.462238 0.882957 0.656678 Mn\n0.030355 0.626045 0.228211 Mn\n0.077396 0.170974 0.348883 Mn\n0.549230 0.222638 0.764108 Mn\n0.553916 0.548120 0.786247 Mn\n0.044316 0.379249 0.730889 Mn\n0.983629 0.743469 0.634320 Mn\n0.519063 0.861262 0.189859 Cd\n0.709860 0.123398 0.151728 O\n0.712584 0.457320 0.195470 O\n0.715092 0.118674 0.651346 O\n0.751981 0.475047 0.665375 O\n0.222151 0.214404 0.089851 O\n0.121933 0.840294 0.336325 O\n0.811344 0.773037 0.825154 O\n0.243429 0.007410 0.723230 O\n0.237044 0.401201 0.489900 O\n0.287917 0.613109 0.834894 O\n",
"nsites": 21,
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"elements": [
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"Cd",
"O"
],
"chemical_system": "Cd-Mg-Mn-O",
"density": 4.6608524610324675,
"density_atomic": 0.07450328125138224,
"volume": 281.86678019111264,
"volume_molar": 8.083054408946953,
"formula_full": "Mg1 Mn9 Cd1 O10",
"formula_reduced": "MgMn9CdO10",
"formula_anonymous": "ABC9D10",
"energy": -171.07157216999997,
"energy_per_atom": -8.14626534142857,
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"updated_at": "2021-11-28T01:37:10.186000Z",
"spacegroup": 1
},
{
"id": "mp-1175103",
"created_at": "2022-09-04T14:45:38.495070Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.456871 7.680769 0.000000\n-1.456871 7.680769 0.000000\n0.000000 3.712239 9.544470\nLi Mn Co O\n7 2 3 12\ndirect\n0.166071 0.166071 0.604512 Li\n0.832056 0.832056 0.907235 Li\n0.495125 0.495125 0.250835 Li\n0.171086 0.171086 0.062580 Li\n0.837148 0.837148 0.424005 Li\n0.504180 0.504180 0.749036 Li\n0.666054 0.666054 0.830358 Li\n0.002396 0.002396 0.996041 Mn\n0.668067 0.668067 0.332862 Mn\n0.320550 0.320550 0.679572 Co\n0.992231 0.992231 0.511753 Co\n0.333539 0.333539 0.166495 Co\n0.257521 0.257521 0.866111 O\n0.908424 0.908424 0.197732 O\n0.586822 0.586822 0.522512 O\n0.245307 0.245307 0.358382 O\n0.920952 0.920952 0.697358 O\n0.570595 0.570595 0.041978 O\n0.095717 0.095717 0.295821 O\n0.753861 0.753861 0.623218 O\n0.419696 0.419696 0.976074 O\n0.073327 0.073327 0.810821 O\n0.756622 0.756622 0.137411 O\n0.422653 0.422653 0.457297 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.098855238664904,
"density_atomic": 0.11235790335893774,
"volume": 213.6031314444323,
"volume_molar": 5.359783851396474,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.94131269,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:07.489000Z",
"spacegroup": 8
},
{
"id": "mp-1042867",
"created_at": "2022-09-04T14:45:38.094716Z",
"structure_string": "Mg4 As8 W4 O28\n1.0\n10.221499 0.000000 0.000000\n0.000000 7.239146 0.000000\n0.000000 5.012996 9.427803\nMg As W O\n4 8 4 28\ndirect\n0.086179 0.659263 0.879053 Mg\n0.586179 0.340737 0.620947 Mg\n0.913821 0.340737 0.120947 Mg\n0.413821 0.659263 0.379053 Mg\n0.772088 0.578644 0.793703 As\n0.272088 0.421356 0.706297 As\n0.227912 0.421356 0.206297 As\n0.727912 0.578644 0.293703 As\n0.667878 0.023780 0.995407 As\n0.167878 0.976220 0.504593 As\n0.332122 0.976220 0.004593 As\n0.832122 0.023780 0.495407 As\n0.898389 0.157828 0.755841 W\n0.398389 0.842172 0.744159 W\n0.101611 0.842172 0.244159 W\n0.601611 0.157828 0.255841 W\n0.707752 0.154389 0.106706 O\n0.207752 0.845611 0.393294 O\n0.292248 0.845611 0.893294 O\n0.792248 0.154389 0.606706 O\n0.506546 0.631149 0.800195 O\n0.006546 0.368851 0.699805 O\n0.493454 0.368851 0.199805 O\n0.993454 0.631149 0.300195 O\n0.914024 0.495753 0.904407 O\n0.414024 0.504247 0.595593 O\n0.085976 0.504247 0.095593 O\n0.585976 0.495753 0.404407 O\n0.853616 0.757390 0.622944 O\n0.353616 0.242610 0.877056 O\n0.146384 0.242610 0.377056 O\n0.646384 0.757390 0.122944 O\n0.991147 0.053318 0.222201 O\n0.491147 0.946682 0.277799 O\n0.008853 0.946682 0.777799 O\n0.508853 0.053318 0.722201 O\n0.758416 0.366603 0.239876 O\n0.258416 0.633397 0.260124 O\n0.241584 0.633397 0.760124 O\n0.741584 0.366603 0.739876 O\n0.659123 0.013965 0.451894 O\n0.159123 0.986035 0.048106 O\n0.340877 0.986035 0.548106 O\n0.840877 0.013965 0.951894 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"As",
"W",
"O"
],
"chemical_system": "As-Mg-O-W",
"density": 4.47486292852403,
"density_atomic": 0.06307252989729288,
"volume": 697.6095626994743,
"volume_molar": 9.547961322950636,
"formula_full": "Mg4 As8 W4 O28",
"formula_reduced": "MgAs2WO7",
"formula_anonymous": "ABC2D7",
"energy": -322.33754374,
"energy_per_atom": -7.325853266818182,
"energy_above_hull": null,
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"band_gap": 2.7749,
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"updated_at": "2021-11-28T01:37:01.502000Z",
"spacegroup": 14
},
{
"id": "mp-755555",
"created_at": "2022-09-04T14:45:38.496129Z",
"structure_string": "Mn5 Co1 O12\n1.0\n2.510657 4.361122 -0.000079\n-2.527871 4.358514 -0.000040\n-0.000269 -0.000468 9.624427\nMn Co O\n5 1 12\ndirect\n0.166636 0.666728 0.500000 Mn\n0.666697 0.666606 0.000000 Mn\n0.333303 0.333394 0.000000 Mn\n0.833364 0.333272 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.000362 0.671926 0.098554 O\n0.327712 0.671926 0.901446 O\n0.166769 0.333441 0.399599 O\n0.500210 0.666559 0.399599 O\n0.499790 0.333441 0.600401 O\n0.166669 0.000000 0.600257 O\n0.833231 0.666559 0.600401 O\n0.672288 0.328074 0.098554 O\n0.327651 0.000000 0.098252 O\n0.999638 0.328074 0.901446 O\n0.672349 0.000000 0.901748 O\n0.833331 0.000000 0.399743 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.128292812916769,
"density_atomic": 0.08513833299826763,
"volume": 211.42063000418693,
"volume_molar": 7.0733599636282944,
"formula_full": "Mn5 Co1 O12",
"formula_reduced": "Mn5CoO12",
"formula_anonymous": "AB5C12",
"energy": -142.24385051,
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"updated_at": "2021-11-28T01:37:09.420000Z",
"spacegroup": 12
},
{
"id": "mp-1102464",
"created_at": "2022-09-04T14:45:38.501752Z",
"structure_string": "Sm4 Ga4 Pt4\n1.0\n4.473248 0.000000 0.000000\n0.000000 7.043430 0.000000\n0.000000 0.000000 7.811619\nSm Ga Pt\n4 4 4\ndirect\n0.250000 0.984649 0.301436 Sm\n0.250000 0.484649 0.198564 Sm\n0.750000 0.015351 0.698564 Sm\n0.750000 0.515351 0.801436 Sm\n0.250000 0.328344 0.573467 Ga\n0.250000 0.828344 0.926533 Ga\n0.750000 0.671656 0.426533 Ga\n0.750000 0.171656 0.073467 Ga\n0.250000 0.222699 0.901589 Pt\n0.250000 0.722699 0.598411 Pt\n0.750000 0.777301 0.098411 Pt\n0.750000 0.277301 0.401589 Pt\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ga-Pt-Sm",
"density": 11.20427300441482,
"density_atomic": 0.04875655519540687,
"volume": 246.12075139242947,
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"formula_full": "Sm4 Ga4 Pt4",
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"updated_at": "2021-11-28T01:37:02.413000Z",
"spacegroup": 62
},
{
"id": "mp-1214971",
"created_at": "2022-09-04T14:45:38.268435Z",
"structure_string": "Ag24 Ge4 S16 Cl8\n1.0\n6.485246 0.000000 0.000000\n0.000000 7.710243 0.000000\n0.000000 0.000000 23.249289\nAg Ge S Cl\n24 4 16 8\ndirect\n0.440474 0.250000 0.645062 Ag\n0.559526 0.750000 0.354938 Ag\n0.059526 0.750000 0.145062 Ag\n0.940474 0.250000 0.854938 Ag\n0.098134 0.038600 0.280953 Ag\n0.901866 0.961400 0.719047 Ag\n0.401866 0.961400 0.780953 Ag\n0.901866 0.538600 0.719047 Ag\n0.598134 0.038600 0.219047 Ag\n0.098134 0.461400 0.280953 Ag\n0.598134 0.461400 0.219047 Ag\n0.401866 0.538600 0.780953 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.008702 0.058409 0.429714 Ag\n0.991298 0.941591 0.570286 Ag\n0.491298 0.941591 0.929714 Ag\n0.991298 0.558409 0.570286 Ag\n0.508702 0.058409 0.070286 Ag\n0.008702 0.441591 0.429714 Ag\n0.508702 0.441591 0.070286 Ag\n0.491298 0.558409 0.929714 Ag\n0.011937 0.250000 0.130955 Ge\n0.988063 0.750000 0.869045 Ge\n0.488063 0.750000 0.630955 Ge\n0.511937 0.250000 0.369045 Ge\n0.321903 0.006341 0.372649 S\n0.678097 0.993659 0.627351 S\n0.178097 0.993659 0.872649 S\n0.678097 0.506341 0.627351 S\n0.821903 0.006341 0.127351 S\n0.321903 0.493659 0.372649 S\n0.821903 0.493659 0.127351 S\n0.178097 0.506341 0.872649 S\n0.227371 0.250000 0.205606 S\n0.772629 0.750000 0.794394 S\n0.272629 0.750000 0.705606 S\n0.727371 0.250000 0.294394 S\n0.195748 0.250000 0.046342 S\n0.804252 0.750000 0.953658 S\n0.304252 0.750000 0.546342 S\n0.695748 0.250000 0.453658 S\n0.168624 0.250000 0.543089 Cl\n0.831376 0.750000 0.456911 Cl\n0.331376 0.750000 0.043089 Cl\n0.668624 0.250000 0.956911 Cl\n0.125334 0.250000 0.711201 Cl\n0.874666 0.750000 0.288799 Cl\n0.374666 0.750000 0.211201 Cl\n0.625334 0.250000 0.788799 Cl\n",
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"formula_full": "Ag24 Ge4 S16 Cl8",
"formula_reduced": "Ag6Ge(S2Cl)2",
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"spacegroup": 62
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{
"id": "mp-1196277",
"created_at": "2022-09-04T14:45:38.205114Z",
"structure_string": "U2 H8 C4 Se2 N8 O14\n1.0\n13.643589 0.000000 0.000000\n0.000000 6.388501 0.000000\n0.000000 1.927096 6.251944\nU H C Se N O\n2 8 4 2 8 14\ndirect\n0.250000 0.763110 0.738939 U\n0.750000 0.236890 0.261061 U\n0.958106 0.269850 0.860005 H\n0.458106 0.730150 0.139995 H\n0.041894 0.730150 0.139995 H\n0.541894 0.269850 0.860005 H\n0.088286 0.298270 0.826646 H\n0.588286 0.701730 0.173354 H\n0.911714 0.701730 0.173354 H\n0.411714 0.298270 0.826646 H\n0.009095 0.581531 0.719698 C\n0.509095 0.418469 0.280302 C\n0.990905 0.418469 0.280302 C\n0.490905 0.581531 0.719698 C\n0.250000 0.929405 0.167172 Se\n0.750000 0.070595 0.832828 Se\n0.914140 0.664172 0.682703 N\n0.414140 0.335828 0.317297 N\n0.085860 0.335828 0.317297 N\n0.585860 0.664172 0.682703 N\n0.019826 0.365658 0.805944 N\n0.519826 0.634342 0.194056 N\n0.980174 0.634342 0.194056 N\n0.480174 0.365658 0.805944 N\n0.250000 0.714440 0.403658 O\n0.750000 0.285560 0.596342 O\n0.250000 0.050063 0.595042 O\n0.750000 0.949937 0.404958 O\n0.155369 0.858763 0.020495 O\n0.655369 0.141237 0.979505 O\n0.844631 0.141237 0.979505 O\n0.344631 0.858763 0.020495 O\n0.077024 0.722527 0.665750 O\n0.577024 0.277473 0.334250 O\n0.922976 0.277473 0.334250 O\n0.422976 0.722527 0.665750 O\n0.250000 0.470312 0.878314 O\n0.750000 0.529688 0.121686 O\n",
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"spacegroup": 11
},
{
"id": "mp-1245492",
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"structure_string": "Mn2 C4 N4\n1.0\n6.117806 0.000000 0.000000\n0.000000 6.117806 0.000000\n0.000000 0.000000 6.117806\nMn C N\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.803732 0.803732 0.196268 C\n0.803732 0.196268 0.803732 C\n0.196268 0.803732 0.803732 C\n0.196268 0.196268 0.196268 C\n0.693157 0.693157 0.306843 N\n0.693157 0.306843 0.693157 N\n0.306843 0.693157 0.693157 N\n0.306843 0.306843 0.306843 N\n",
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],
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