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{
"id": "mp-1043077",
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{
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"formula_full": "V4 O6",
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},
{
"id": "mp-1192911",
"created_at": "2022-09-04T14:44:10.380006Z",
"structure_string": "Sm8 Fe2 S14\n1.0\n4.851192 -8.402512 0.000000\n4.851192 8.402512 0.000000\n0.000000 0.000000 6.837101\nSm Fe S\n8 2 14\ndirect\n0.776847 0.151487 0.723964 Sm\n0.374640 0.223153 0.723964 Sm\n0.848513 0.625360 0.723964 Sm\n0.223153 0.848513 0.223964 Sm\n0.625360 0.776847 0.223964 Sm\n0.151487 0.374640 0.223964 Sm\n0.666667 0.333333 0.175848 Sm\n0.333333 0.666667 0.675848 Sm\n0.000000 0.000000 0.558856 Fe\n0.000000 0.000000 0.058856 Fe\n0.868887 0.099066 0.329413 S\n0.230179 0.131113 0.329413 S\n0.900934 0.769821 0.329413 S\n0.131113 0.900934 0.829413 S\n0.769821 0.868887 0.829413 S\n0.099066 0.230179 0.829413 S\n0.928240 0.436918 0.958868 S\n0.508678 0.071760 0.958868 S\n0.563082 0.491322 0.958868 S\n0.071760 0.563082 0.458868 S\n0.491322 0.928240 0.458868 S\n0.436918 0.508678 0.458868 S\n0.666667 0.333333 0.561412 S\n0.333333 0.666667 0.061412 S\n",
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"density": 5.253636736178168,
"density_atomic": 0.04305778112110877,
"volume": 557.3905430123098,
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"formula_full": "Sm8 Fe2 S14",
"formula_reduced": "Sm4FeS7",
"formula_anonymous": "AB4C7",
"energy": -158.91168525,
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"updated_at": "2021-11-28T01:36:28.504000Z",
"spacegroup": 173
},
{
"id": "mp-1208972",
"created_at": "2022-09-04T14:44:10.407098Z",
"structure_string": "Sr2 Eu1 Cu2 Bi2 O8\n1.0\n-1.898940 1.898940 15.688235\n1.898940 -1.898940 15.688235\n1.898940 1.898940 -15.688235\nSr Eu Cu Bi O\n2 1 2 2 8\ndirect\n0.112445 0.112445 0.000000 Sr\n0.887555 0.887555 0.000000 Sr\n0.000000 0.000000 0.000000 Eu\n0.446500 0.446500 0.000000 Cu\n0.553500 0.553500 0.000000 Cu\n0.297343 0.297343 0.000000 Bi\n0.702657 0.702657 0.000000 Bi\n0.552550 0.052550 0.500000 O\n0.447450 0.947450 0.500000 O\n0.052550 0.552550 0.500000 O\n0.947450 0.447450 0.500000 O\n0.202624 0.202624 0.000000 O\n0.797376 0.797376 0.000000 O\n0.364210 0.364210 0.000000 O\n0.635790 0.635790 0.000000 O\n",
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"density": 7.340099767162864,
"density_atomic": 0.06628796644081739,
"volume": 226.28541506688342,
"volume_molar": 9.08481747645198,
"formula_full": "Sr2 Eu1 Cu2 Bi2 O8",
"formula_reduced": "Sr2EuCu2(BiO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -100.04532871,
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{
"id": "mp-774240",
"created_at": "2022-09-04T14:44:15.204652Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n5.079335 0.000000 0.000000\n0.010149 6.719647 0.000000\n0.151298 0.039161 8.758358\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.756558 0.743653 0.084015 Na\n0.250846 0.001918 0.252158 Na\n0.750628 0.498568 0.748078 Na\n0.226047 0.525248 0.272548 Li\n0.773210 0.021857 0.730128 Li\n0.253084 0.246461 0.912295 Li\n0.776490 0.255940 0.359307 Mn\n0.224042 0.755347 0.644202 Mn\n0.705208 0.752344 0.412562 P\n0.296056 0.251123 0.593533 P\n0.731004 0.241654 0.044606 C\n0.266167 0.741910 0.947045 C\n0.284523 0.723778 0.094863 O\n0.976506 0.246184 0.084378 O\n0.544230 0.260188 0.147684 O\n0.778732 0.938931 0.315118 O\n0.825235 0.570969 0.325772 O\n0.398211 0.730194 0.420712 O\n0.189662 0.266696 0.428008 O\n0.806824 0.767570 0.578059 O\n0.602323 0.229472 0.580283 O\n0.225504 0.435374 0.693196 O\n0.178938 0.071257 0.684010 O\n0.476602 0.756389 0.861423 O\n0.037622 0.746779 0.883423 O\n0.665748 0.220195 0.902596 O\n",
"nsites": 26,
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"volume": 298.93447892865044,
"volume_molar": 6.923944269713797,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -188.5557095,
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"spacegroup": 1
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{
"id": "mp-30084",
"created_at": "2022-09-04T14:44:12.834128Z",
"structure_string": "Al4 Fe2 O8\n1.0\n5.047059 -0.045969 2.951607\n-5.017983 0.005168 2.901292\n-1.638499 -4.773854 2.951331\nAl Fe O\n4 2 8\ndirect\n0.500013 0.000012 0.500004 Al\n0.000015 0.500029 0.499987 Al\n0.000004 0.500017 0.000020 Al\n0.000001 0.999990 0.500018 Al\n0.374964 0.249709 0.875052 Fe\n0.624955 0.750192 0.124852 Fe\n0.203071 0.469438 0.262224 O\n0.231686 0.969494 0.733611 O\n0.237837 0.969497 0.296904 O\n0.233608 0.530522 0.731689 O\n0.762208 0.030568 0.703083 O\n0.766365 0.469491 0.268340 O\n0.796928 0.530517 0.737827 O\n0.768345 0.030523 0.266388 O\n",
"nsites": 14,
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"elements": [
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"density": 4.115686768641791,
"density_atomic": 0.09982223720697295,
"volume": 140.2493110925994,
"volume_molar": 6.032864949233308,
"formula_full": "Al4 Fe2 O8",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -112.15590881999998,
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"spacegroup": 227
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{
"id": "mp-1207329",
"created_at": "2022-09-04T14:44:12.837658Z",
"structure_string": "Ho2 Cu1 As3\n1.0\n12.924958 0.000000 -0.000000\n0.000000 12.924958 0.000000\n0.000000 0.000000 44.336875\nHo Cu As\n2 1 3\ndirect\n0.500000 0.500000 0.248965 Ho\n0.500000 0.500000 0.751035 Ho\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.696754 As\n0.500000 0.500000 0.303246 As\n0.500000 0.500000 -0.000000 As\n",
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"density": 0.1385908867200144,
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"volume": 7406.676227204898,
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"formula_full": "Ho2 Cu1 As3",
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{
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"structure_string": "Li2 Mn2 Co6 O16\n1.0\n2.799642 -2.874240 4.110659\n3.193230 2.812403 -4.206240\n2.680586 8.576615 4.159037\nLi Mn Co O\n2 2 6 16\ndirect\n0.746827 0.496212 0.253951 Li\n0.251659 0.504556 0.745015 Li\n0.499172 0.000532 0.499846 Mn\n0.000984 0.999698 0.000079 Mn\n0.999957 0.001702 0.500148 Co\n0.500588 0.998950 0.000155 Co\n0.749120 0.002137 0.247796 Co\n0.251103 0.997863 0.752375 Co\n0.252093 0.001178 0.247763 Co\n0.747537 0.998008 0.752398 Co\n0.097275 0.192782 0.138277 O\n0.594417 0.190204 0.641897 O\n0.904674 0.807117 0.861407 O\n0.404205 0.809499 0.358750 O\n0.095723 0.193088 0.645236 O\n0.596354 0.191955 0.138341 O\n0.903285 0.808482 0.354956 O\n0.404465 0.806313 0.861794 O\n0.835754 0.202093 0.377967 O\n0.345933 0.193831 0.883843 O\n0.358911 0.199725 0.378880 O\n0.849125 0.193769 0.883936 O\n0.639500 0.801181 0.620533 O\n0.152294 0.805082 0.116460 O\n0.162239 0.799405 0.621658 O\n0.656804 0.804640 0.116541 O\n",
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{
"id": "mp-19159",
"created_at": "2022-09-04T14:44:12.846755Z",
"structure_string": "Ca2 Pd1 W1 O6\n1.0\n0.000000 4.068385 4.068385\n4.068385 0.000000 4.068385\n4.068385 4.068385 0.000000\nCa Pd W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 W\n0.762673 0.237327 0.762673 O\n0.237327 0.237327 0.762673 O\n0.762673 0.762673 0.237327 O\n0.762673 0.237327 0.237327 O\n0.237327 0.762673 0.237327 O\n0.237327 0.762673 0.762673 O\n",
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"volume": 134.67783580342996,
"volume_molar": 8.110488844604228,
"formula_full": "Ca2 Pd1 W1 O6",
"formula_reduced": "Ca2PdWO6",
"formula_anonymous": "ABC2D6",
"energy": -73.64830481,
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{
"id": "mp-1102413",
"created_at": "2022-09-04T14:44:10.367857Z",
"structure_string": "Gd4 Ge4 Ir4\n1.0\n4.363841 0.000000 0.000000\n0.000000 6.981410 0.000000\n0.000000 0.000000 7.619775\nGd Ge Ir\n4 4 4\ndirect\n0.250000 0.000594 0.306938 Gd\n0.250000 0.500594 0.193062 Gd\n0.750000 0.999406 0.693062 Gd\n0.750000 0.499406 0.806938 Gd\n0.250000 0.294446 0.605364 Ge\n0.250000 0.794446 0.894636 Ge\n0.750000 0.705554 0.394636 Ge\n0.750000 0.205554 0.105364 Ge\n0.250000 0.161252 0.930334 Ir\n0.250000 0.661252 0.569666 Ir\n0.750000 0.838748 0.069666 Ir\n0.750000 0.338748 0.430334 Ir\n",
"nsites": 12,
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"elements": [
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"volume": 232.14226075535316,
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"formula_full": "Gd4 Ge4 Ir4",
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{
"id": "mp-757769",
"created_at": "2022-09-04T14:44:13.616380Z",
"structure_string": "K8 Li9 Mn4 O16\n1.0\n5.620446 0.000000 0.000000\n0.056233 8.753423 0.000000\n2.116049 0.174344 10.460336\nK Li Mn O\n8 9 4 16\ndirect\n0.864433 0.010514 0.850698 K\n0.879476 0.279636 0.396794 K\n0.670270 0.470432 0.644683 K\n0.382498 0.219035 0.900848 K\n0.604598 0.782530 0.102059 K\n0.342139 0.508467 0.344726 K\n0.128061 0.715484 0.599590 K\n0.153462 0.998658 0.151885 K\n0.697251 0.509339 0.927502 Li\n0.799310 0.009805 0.574822 Li\n0.901941 0.552325 0.202892 Li\n0.585228 0.731882 0.797014 Li\n0.603976 0.049203 0.298351 Li\n0.389474 0.955674 0.699361 Li\n0.106244 0.457848 0.796134 Li\n0.197671 0.987388 0.429067 Li\n0.306191 0.489174 0.069143 Li\n0.807036 0.294840 0.077419 Mn\n0.694178 0.792678 0.430227 Mn\n0.299383 0.207159 0.573599 Mn\n0.152851 0.706252 0.934220 Mn\n0.900930 0.670646 0.839431 O\n0.872675 0.308093 0.903889 O\n0.868045 0.973497 0.387435 O\n0.797700 0.598196 0.399401 O\n0.633519 0.798540 0.608431 O\n0.552078 0.158120 0.646907 O\n0.702821 0.097495 0.107066 O\n0.377614 0.531604 0.876149 O\n0.635720 0.476015 0.116485 O\n0.330027 0.892082 0.880515 O\n0.446996 0.845624 0.353888 O\n0.365292 0.195517 0.401649 O\n0.197934 0.403513 0.604993 O\n0.127215 0.024952 0.614053 O\n0.146535 0.690602 0.108332 O\n0.058354 0.341986 0.150245 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"K",
"Li",
"Mn",
"O"
],
"chemical_system": "K-Li-Mn-O",
"density": 2.7458910177191576,
"density_atomic": 0.07189644120699812,
"volume": 514.629088433915,
"volume_molar": 8.376131918214929,
"formula_full": "K8 Li9 Mn4 O16",
"formula_reduced": "K8Li9Mn4O16",
"formula_anonymous": "A4B8C9D16",
"energy": -211.7254478,
"energy_per_atom": -5.7223094,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.0614478,
"band_gap": 0.4357999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0304915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.987000Z",
"spacegroup": 1
},
{
"id": "mp-1222162",
"created_at": "2022-09-04T14:44:10.385036Z",
"structure_string": "Mg4 Cu1 O5\n1.0\n-1.503956 1.503956 10.627678\n1.503956 -1.503956 10.627678\n1.503956 1.503956 -10.627678\nMg Cu O\n4 1 5\ndirect\n0.401122 0.401122 0.000000 Mg\n0.799722 0.799722 0.000000 Mg\n0.200278 0.200278 0.000000 Mg\n0.598878 0.598878 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.100786 0.100786 0.000000 O\n0.500000 0.500000 0.000000 O\n0.899214 0.899214 0.000000 O\n0.300062 0.300062 0.000000 O\n0.699938 0.699938 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 4.157863268429834,
"density_atomic": 0.10399952597355552,
"volume": 96.15428441993812,
"volume_molar": 5.790546354539424,
"formula_full": "Mg4 Cu1 O5",
"formula_reduced": "Mg4CuO5",
"formula_anonymous": "AB4C5",
"energy": -61.16083255,
"energy_per_atom": -6.116083255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.72583255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8819689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.154000Z",
"spacegroup": 139
}
]
}