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{
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"results": [
{
"id": "mp-1247089",
"created_at": "2022-09-04T14:48:25.942075Z",
"structure_string": "Mg2 Mn2 W2 S8\n1.0\n5.951095 -0.002213 3.431785\n1.839552 6.140431 3.677111\n-0.298034 0.090449 7.378917\nMg Mn W S\n2 2 2 8\ndirect\n0.861784 0.886935 0.885784 Mg\n0.104437 0.147151 0.146214 Mg\n0.511636 0.497813 0.978689 Mn\n0.512699 0.976869 0.497156 Mn\n0.450159 0.501355 0.501166 W\n0.047846 0.501243 0.501039 W\n0.770874 0.725865 0.726086 S\n0.261478 0.228831 0.748655 S\n0.261265 0.749033 0.228879 S\n0.694093 0.275159 0.275970 S\n0.745906 0.289554 0.718940 S\n0.275478 0.726348 0.726590 S\n0.255889 0.275335 0.276005 S\n0.746462 0.718504 0.288828 S\n",
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"density": 4.733909148052525,
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"formula_full": "Mg2 Mn2 W2 S8",
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"spacegroup": 44
},
{
"id": "mp-1303020",
"created_at": "2022-09-04T14:48:25.976256Z",
"structure_string": "Li4 Mn6 Te2 O16\n1.0\n-0.002901 -3.419367 4.835799\n6.287001 0.001201 -0.003215\n-0.001964 7.333434 5.185852\nLi Mn Te O\n4 6 2 16\ndirect\n0.000437 0.291796 0.131245 Li\n0.499211 0.792292 0.630897 Li\n0.999469 0.707614 0.869147 Li\n0.500715 0.208292 0.368753 Li\n0.500246 0.000064 0.999977 Mn\n0.750028 0.748909 0.251203 Mn\n0.249868 0.251130 0.748960 Mn\n0.000550 0.500131 0.499690 Mn\n0.250055 0.750854 0.248832 Mn\n0.749840 0.249067 0.751049 Mn\n0.999935 0.000175 0.499922 Te\n0.499968 0.499880 0.000110 Te\n0.000684 0.554237 0.259909 O\n0.499190 0.054261 0.759876 O\n0.999301 0.445902 0.740166 O\n0.500787 0.945756 0.240132 O\n0.228177 0.777174 0.497552 O\n0.729305 0.277915 0.997860 O\n0.770965 0.777707 0.498654 O\n0.272068 0.276578 0.998674 O\n0.998933 0.981439 0.275587 O\n0.499234 0.481192 0.775751 O\n0.000969 0.018760 0.724275 O\n0.500652 0.518462 0.224427 O\n0.229041 0.222465 0.501230 O\n0.727849 0.723100 0.001520 O\n0.771807 0.223039 0.502295 O\n0.270716 0.721810 0.002306 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.312640250321716,
"density_atomic": 0.08372227205757121,
"volume": 334.43908427074143,
"volume_molar": 7.192997289728239,
"formula_full": "Li4 Mn6 Te2 O16",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -203.90878583,
"energy_per_atom": -7.282456636785715,
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"updated_at": "2021-11-28T01:39:12.943000Z",
"spacegroup": 12
},
{
"id": "mp-1225567",
"created_at": "2022-09-04T14:48:25.980469Z",
"structure_string": "Dy1 Tl2 In1 S4\n1.0\n-3.969724 3.969724 3.437021\n3.969724 -3.969724 3.437021\n3.969724 3.969724 -3.437021\nDy Tl In S\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.592540 0.935689 0.000000 S\n0.935689 0.592540 0.000000 S\n0.064311 0.064311 0.656851 S\n0.407460 0.407460 0.343149 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Dy",
"Tl",
"In",
"S"
],
"chemical_system": "Dy-In-S-Tl",
"density": 6.241579627747869,
"density_atomic": 0.036925567968189944,
"volume": 216.6520500616731,
"volume_molar": 16.30886426767453,
"formula_full": "Dy1 Tl2 In1 S4",
"formula_reduced": "DyTl2InS4",
"formula_anonymous": "ABC2D4",
"energy": -37.68570684,
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"energy_uncorrected": -35.67370684,
"band_gap": 1.1655000000000002,
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"updated_at": "2021-11-28T01:39:13.644000Z",
"spacegroup": 121
},
{
"id": "mp-773061",
"created_at": "2022-09-04T14:48:26.006796Z",
"structure_string": "Ba6 Ti7 Nb9 O42\n1.0\n7.965201 4.608828 0.000000\n-7.965201 4.608828 0.000000\n0.000000 0.003673 11.948564\nBa Ti Nb O\n6 7 9 42\ndirect\n0.596143 0.596143 0.244762 Ba\n0.411249 0.411249 0.750945 Ba\n0.999633 0.406247 0.245016 Ba\n0.996320 0.595533 0.750079 Ba\n0.595533 0.996320 0.750079 Ba\n0.406247 0.999633 0.245016 Ba\n0.749547 0.749547 0.909060 Ti\n0.761585 0.761585 0.600177 Ti\n0.242086 0.242086 0.093063 Ti\n0.000166 0.241545 0.593587 Ti\n0.755579 0.996166 0.089941 Ti\n0.996166 0.755579 0.089941 Ti\n0.241545 0.000166 0.593587 Ti\n0.248462 0.248462 0.406336 Nb\n0.335487 0.665361 0.005571 Nb\n0.333349 0.666799 0.509147 Nb\n0.997419 0.244110 0.907011 Nb\n0.752517 0.998233 0.404926 Nb\n0.998233 0.752517 0.404926 Nb\n0.665361 0.335487 0.005571 Nb\n0.666799 0.333349 0.509147 Nb\n0.244110 0.997419 0.907011 Nb\n0.798565 0.798565 0.072615 O\n0.796015 0.796015 0.425266 O\n0.787718 0.787718 0.751633 O\n0.520696 0.688161 0.599826 O\n0.519655 0.687009 0.901711 O\n0.206349 0.206349 0.248502 O\n0.201404 0.201404 0.575519 O\n0.206179 0.206179 0.925523 O\n0.520551 0.832764 0.101516 O\n0.515234 0.831094 0.398805 O\n0.311951 0.479151 0.100323 O\n0.315677 0.484772 0.398786 O\n0.169183 0.483725 0.899332 O\n0.166563 0.478942 0.599653 O\n0.312205 0.833517 0.600069 O\n0.316477 0.831785 0.897350 O\n0.001431 0.201403 0.075524 O\n0.999770 0.205075 0.425973 O\n0.999911 0.205677 0.748466 O\n0.167114 0.689283 0.096730 O\n0.168648 0.684585 0.399451 O\n0.800176 0.999628 0.576006 O\n0.796026 0.999883 0.925861 O\n0.793212 0.999195 0.247624 O\n0.831785 0.316477 0.897350 O\n0.833517 0.312205 0.600069 O\n0.999195 0.793212 0.247624 O\n0.999628 0.800176 0.576006 O\n0.999883 0.796026 0.925861 O\n0.689283 0.167114 0.096730 O\n0.684585 0.168648 0.399451 O\n0.831094 0.515234 0.398805 O\n0.832764 0.520551 0.101516 O\n0.688161 0.520696 0.599826 O\n0.687009 0.519655 0.901711 O\n0.478942 0.166563 0.599653 O\n0.483725 0.169183 0.899332 O\n0.484772 0.315677 0.398786 O\n0.479151 0.311951 0.100323 O\n0.205677 0.999911 0.748466 O\n0.205075 0.999770 0.425973 O\n0.201403 0.001431 0.075524 O\n",
"nsites": 64,
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"elements": [
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"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Ti",
"density": 5.0485392962230025,
"density_atomic": 0.07295364976666802,
"volume": 877.2693375135444,
"volume_molar": 8.254749117091425,
"formula_full": "Ba6 Ti7 Nb9 O42",
"formula_reduced": "Ba6Ti7Nb9O42",
"formula_anonymous": "A6B7C9D42",
"energy": -578.15403945,
"energy_per_atom": -9.03365686640625,
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"updated_at": "2021-11-28T01:39:36.237000Z",
"spacegroup": 8
},
{
"id": "mp-765753",
"created_at": "2022-09-04T14:48:25.913432Z",
"structure_string": "Na4 Mn4 O16\n1.0\n8.495046 0.000000 0.000000\n0.000000 5.735180 0.000000\n0.000000 5.468949 7.217009\nNa Mn O\n4 4 16\ndirect\n0.532729 0.912956 0.336299 Na\n0.032729 0.087044 0.163701 Na\n0.967271 0.912956 0.836299 Na\n0.467271 0.087044 0.663701 Na\n0.687543 0.405739 0.837928 Mn\n0.187543 0.594261 0.662072 Mn\n0.812457 0.405739 0.337928 Mn\n0.312457 0.594261 0.162072 Mn\n0.775583 0.726056 0.283618 O\n0.618870 0.439936 0.658384 O\n0.847344 0.210833 0.907519 O\n0.058945 0.755437 0.497923 O\n0.558945 0.244563 0.002077 O\n0.347344 0.789167 0.592481 O\n0.118870 0.560064 0.841616 O\n0.724417 0.726056 0.783618 O\n0.275583 0.273944 0.216382 O\n0.881130 0.439936 0.158384 O\n0.652656 0.210833 0.407519 O\n0.441055 0.755437 0.997923 O\n0.941055 0.244563 0.502077 O\n0.152656 0.789167 0.092481 O\n0.381130 0.560064 0.341616 O\n0.224417 0.273944 0.716382 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.6810148822055546,
"density_atomic": 0.0682560586676465,
"volume": 351.617138001788,
"volume_molar": 8.822866244479636,
"formula_full": "Na4 Mn4 O16",
"formula_reduced": "NaMnO4",
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"energy": -154.29328907,
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"updated_at": "2021-11-28T01:39:16.233000Z",
"spacegroup": 14
},
{
"id": "mp-1246042",
"created_at": "2022-09-04T14:48:25.918531Z",
"structure_string": "Ca12 Cr8 N16\n1.0\n5.599273 0.000000 0.000000\n0.000000 9.654575 0.000000\n0.000000 0.000000 9.097562\nCa Cr N\n12 8 16\ndirect\n0.618689 0.155822 0.418446 Ca\n0.881311 0.844178 0.418446 Ca\n0.618689 0.344178 0.081554 Ca\n0.881311 0.655822 0.081554 Ca\n0.381311 0.844178 0.581554 Ca\n0.118689 0.155822 0.581554 Ca\n0.381311 0.655822 0.918446 Ca\n0.118689 0.344178 0.918446 Ca\n0.750000 0.500000 0.402028 Ca\n0.750000 0.000000 0.097972 Ca\n0.250000 0.500000 0.597972 Ca\n0.250000 0.000000 0.902028 Ca\n0.750000 0.500000 0.734773 Cr\n0.750000 0.000000 0.765227 Cr\n0.250000 0.500000 0.265227 Cr\n0.250000 0.000000 0.234773 Cr\n0.652831 0.250000 0.750000 Cr\n0.847169 0.750000 0.750000 Cr\n0.347169 0.750000 0.250000 Cr\n0.152831 0.250000 0.250000 Cr\n0.867976 0.351549 0.624476 N\n0.632024 0.648451 0.624476 N\n0.867976 0.148451 0.875524 N\n0.632024 0.851549 0.875524 N\n0.132024 0.648451 0.375524 N\n0.367976 0.351549 0.375524 N\n0.132024 0.851549 0.124476 N\n0.367976 0.148451 0.124476 N\n0.506958 0.411702 0.837250 N\n0.993042 0.588298 0.837250 N\n0.506958 0.088298 0.662750 N\n0.993042 0.911702 0.662750 N\n0.493042 0.588298 0.162750 N\n0.006958 0.411702 0.162750 N\n0.493042 0.911702 0.337250 N\n0.006958 0.088298 0.337250 N\n",
"nsites": 36,
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"volume": 491.8014753586322,
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"formula_full": "Ca12 Cr8 N16",
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"energy": -270.25561062,
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"spacegroup": 52
},
{
"id": "mp-754273",
"created_at": "2022-09-04T14:48:25.931643Z",
"structure_string": "Li3 Co1 Cu4 O8\n1.0\n2.829563 5.329108 0.000000\n-2.829563 5.329108 0.000000\n0.000000 2.711200 4.838123\nLi Co Cu O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.294724 0.294724 0.237806 O\n0.242872 0.703496 0.771887 O\n0.703496 0.242872 0.771887 O\n0.794024 0.794024 0.241450 O\n0.205976 0.205976 0.758550 O\n0.296504 0.757128 0.228113 O\n0.757128 0.296504 0.228113 O\n0.705276 0.705276 0.762194 O\n",
"nsites": 16,
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],
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"density": 5.257140058187038,
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"volume": 145.90856647394116,
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"formula_full": "Li3 Co1 Cu4 O8",
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"spacegroup": 12
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{
"id": "mp-1110968",
"created_at": "2022-09-04T14:48:25.933151Z",
"structure_string": "Cs2 Na1 Mo1 F6\n1.0\n6.379270 0.000007 0.000005\n3.189642 5.524607 0.000005\n3.189642 1.841540 5.208646\nCs Na Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.232094 0.767907 0.232094 F\n0.767906 0.767906 0.232093 F\n0.767906 0.232093 0.767906 F\n0.767907 0.232094 0.232094 F\n0.232093 0.767906 0.767907 F\n0.232094 0.232094 0.767907 F\n",
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{
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},
{
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},
{
"id": "mp-1026470",
"created_at": "2022-09-04T14:48:25.946981Z",
"structure_string": "Hf1 Mg14 Cr1\n1.0\n6.346770 -0.000000 -0.000000\n-3.173385 5.496463 -0.000000\n0.000000 0.000000 10.150449\nHf Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.166678 0.833339 0.125000 Mg\n0.172094 0.836047 0.625000 Mg\n0.666661 0.333322 0.125000 Mg\n0.663953 0.327906 0.625000 Mg\n0.666661 0.833339 0.125000 Mg\n0.663953 0.836047 0.625000 Mg\n0.329462 0.170538 0.373611 Mg\n0.329462 0.170538 0.876389 Mg\n0.329462 0.658925 0.373611 Mg\n0.329462 0.658925 0.876389 Mg\n0.841075 0.170538 0.373611 Mg\n0.841075 0.170538 0.876389 Mg\n0.833333 0.666667 0.377412 Mg\n0.833333 0.666667 0.872588 Mg\n0.166667 0.333333 0.125000 Cr\n",
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{
"id": "mp-1246185",
"created_at": "2022-09-04T14:48:25.952785Z",
"structure_string": "Rb16 Ir16 N32\n1.0\n5.829181 0.000000 0.000000\n0.000000 11.733554 0.000000\n0.000000 0.000000 17.244201\nRb Ir N\n16 16 32\ndirect\n0.249289 0.010994 0.437327 Rb\n0.749289 0.489006 0.562673 Rb\n0.750711 0.510994 0.062673 Rb\n0.250711 0.989006 0.937327 Rb\n0.750711 0.989006 0.562673 Rb\n0.250711 0.510994 0.437327 Rb\n0.249289 0.489006 0.937327 Rb\n0.749289 0.010994 0.062673 Rb\n0.325369 0.261734 0.314165 Rb\n0.825369 0.238266 0.685835 Rb\n0.674631 0.761734 0.185835 Rb\n0.174631 0.738266 0.814165 Rb\n0.674631 0.738266 0.685835 Rb\n0.174631 0.761734 0.314165 Rb\n0.325369 0.238266 0.814165 Rb\n0.825369 0.261734 0.185835 Rb\n0.752193 0.010357 0.310676 Ir\n0.252193 0.489643 0.689324 Ir\n0.247807 0.510357 0.189324 Ir\n0.747807 0.989643 0.810676 Ir\n0.247807 0.989643 0.689324 Ir\n0.747807 0.510357 0.310676 Ir\n0.752193 0.489643 0.810676 Ir\n0.252193 0.010357 0.189324 Ir\n0.804658 0.259918 0.435858 Ir\n0.304658 0.240082 0.564142 Ir\n0.195342 0.759918 0.064142 Ir\n0.695342 0.740082 0.935858 Ir\n0.195342 0.740082 0.564142 Ir\n0.695342 0.759918 0.435858 Ir\n0.804658 0.240082 0.935858 Ir\n0.304658 0.259918 0.064142 Ir\n0.076898 0.291117 0.492768 N\n0.576898 0.208883 0.507232 N\n0.923102 0.791117 0.007232 N\n0.423102 0.708883 0.992768 N\n0.923102 0.708883 0.507232 N\n0.423102 0.791117 0.492768 N\n0.076898 0.208883 0.992768 N\n0.576898 0.291117 0.007232 N\n0.702643 0.404592 0.393789 N\n0.202643 0.095408 0.606211 N\n0.297357 0.904592 0.106211 N\n0.797357 0.595408 0.893789 N\n0.297357 0.595408 0.606211 N\n0.797357 0.904592 0.393789 N\n0.702643 0.095408 0.893789 N\n0.202643 0.404592 0.106211 N\n0.825793 0.157288 0.349770 N\n0.325793 0.342712 0.650230 N\n0.174207 0.657288 0.150230 N\n0.674207 0.842712 0.849770 N\n0.174207 0.842712 0.650230 N\n0.674207 0.657288 0.349770 N\n0.825793 0.342712 0.849770 N\n0.325793 0.157288 0.150230 N\n0.559116 0.481200 0.221534 N\n0.059116 0.018800 0.778466 N\n0.440884 0.981200 0.278466 N\n0.940884 0.518800 0.721534 N\n0.440884 0.518800 0.778466 N\n0.940884 0.981200 0.221534 N\n0.559116 0.018800 0.721534 N\n0.059116 0.481200 0.278466 N\n",
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}
]
}