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{
"id": "mp-757923",
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"structure_string": "Li4 Nb2 Fe3 Cu3 O16\n1.0\n-5.918604 0.000000 0.000000\n2.924080 5.209021 0.000000\n-0.082297 -0.400846 -9.776176\nLi Nb Fe Cu O\n4 2 3 3 16\ndirect\n0.343167 0.684722 0.902882 Li\n0.996489 0.990600 0.990835 Li\n0.991985 0.980138 0.488291 Li\n0.669653 0.330589 0.403942 Li\n0.331624 0.641151 0.496450 Nb\n0.662663 0.336231 0.993836 Nb\n0.169671 0.341268 0.215818 Fe\n0.830115 0.170793 0.718025 Fe\n0.338776 0.165169 0.715167 Fe\n0.660659 0.826997 0.211909 Cu\n0.171353 0.831210 0.217269 Cu\n0.830455 0.656842 0.714979 Cu\n0.663713 0.835932 0.589458 O\n0.495436 0.951370 0.335029 O\n0.349636 0.671560 0.114525 O\n0.980868 0.998445 0.299990 O\n0.998676 0.000428 0.805348 O\n0.170576 0.834882 0.588120 O\n0.444914 0.468162 0.358320 O\n0.037157 0.531408 0.341698 O\n0.822133 0.680738 0.096883 O\n0.159830 0.330536 0.598758 O\n0.966095 0.494782 0.844194 O\n0.522059 0.489489 0.843164 O\n0.666501 0.328168 0.609020 O\n0.870115 0.218173 0.076431 O\n0.519513 0.043185 0.844554 O\n0.336469 0.167033 0.092946 O\n",
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{
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"created_at": "2022-09-04T14:41:13.127452Z",
"structure_string": "Nd2 Sc2 Si2\n1.0\n4.652605 0.000000 0.000000\n0.000000 4.652605 0.000000\n-2.326303 -2.326303 7.075182\nNd Sc Si\n2 2 2\ndirect\n0.141079 0.141079 0.282159 Nd\n0.858921 0.858921 0.717841 Nd\n0.389225 0.389225 0.778450 Sc\n0.610775 0.610775 0.221550 Sc\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n",
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"formula_full": "Nd2 Sc2 Si2",
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"spacegroup": 139
},
{
"id": "mp-1185615",
"created_at": "2022-09-04T14:41:13.174507Z",
"structure_string": "Mg1 Zn1 Ni2\n1.0\n0.000000 2.951069 2.951069\n2.951069 0.000000 2.951069\n2.951069 2.951069 0.000000\nMg Zn Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
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"density": 6.690564876297202,
"density_atomic": 0.07782012133781739,
"volume": 51.40058806431292,
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"spacegroup": 225
},
{
"id": "mp-532691",
"created_at": "2022-09-04T14:41:13.177751Z",
"structure_string": "Ca6 Nd6 Mn11 Cr1 O36\n1.0\n5.459990 -0.005255 0.004851\n-0.005300 5.522922 -0.016387\n0.020503 -0.067201 23.405411\nCa Nd Mn Cr O\n6 6 11 1 36\ndirect\n0.009449 0.960508 0.410498 Ca\n0.491133 0.454732 0.082856 Ca\n0.490571 0.459022 0.411572 Ca\n0.509649 0.538601 0.923060 Ca\n0.991106 0.045143 0.250659 Ca\n0.990733 0.041473 0.921725 Ca\n0.006570 0.958596 0.084344 Nd\n0.009807 0.960412 0.754321 Nd\n0.494798 0.460903 0.754430 Nd\n0.505308 0.539088 0.578857 Nd\n0.506552 0.541278 0.249285 Nd\n0.990658 0.039851 0.578615 Nd\n0.000128 0.497324 0.166676 Mn\n0.999956 0.499333 0.494369 Mn\n0.000078 0.501580 0.838830 Mn\n0.499978 0.002624 0.166917 Mn\n0.500236 0.998756 0.493679 Mn\n0.499654 0.000626 0.839641 Mn\n0.498758 0.997642 0.000824 Mn\n0.501538 0.003934 0.332573 Mn\n0.001595 0.496212 0.000683 Mn\n0.998850 0.501845 0.332920 Mn\n0.000122 0.500005 0.666494 Mn\n0.500465 0.000140 0.666539 Cr\n0.068213 0.480141 0.249044 O\n0.080792 0.476916 0.919804 O\n0.064960 0.489850 0.583616 O\n0.216622 0.216888 0.154082 O\n0.212555 0.215846 0.345615 O\n0.212293 0.210949 0.014102 O\n0.206636 0.203362 0.487959 O\n0.221633 0.219923 0.820121 O\n0.225917 0.197074 0.679963 O\n0.286410 0.711638 0.016789 O\n0.293034 0.710267 0.343859 O\n0.300802 0.718373 0.680634 O\n0.288711 0.711489 0.153388 O\n0.292841 0.704101 0.488080 O\n0.281177 0.722120 0.819691 O\n0.421007 0.988836 0.248541 O\n0.421493 0.971340 0.920728 O\n0.426909 0.986548 0.586770 O\n0.568635 0.020178 0.084909 O\n0.580125 0.023216 0.412901 O\n0.573201 0.013910 0.746099 O\n0.716808 0.283142 0.179682 O\n0.718295 0.278538 0.513064 O\n0.706824 0.296299 0.845409 O\n0.711670 0.289509 0.319379 O\n0.699965 0.281450 0.652297 O\n0.713318 0.284310 0.987788 O\n0.785788 0.787895 0.316846 O\n0.788754 0.788093 0.180087 O\n0.774739 0.803238 0.652977 O\n0.794060 0.789594 0.989758 O\n0.777631 0.779855 0.513389 O\n0.793677 0.796826 0.844749 O\n0.921527 0.510533 0.084675 O\n0.920139 0.528436 0.413557 O\n0.935146 0.509689 0.749281 O\n",
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"Cr",
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],
"chemical_system": "Ca-Cr-Mn-Nd-O",
"density": 5.501239786614719,
"density_atomic": 0.08501169165973682,
"volume": 705.7852729263727,
"volume_molar": 7.08389709982939,
"formula_full": "Ca6 Nd6 Mn11 Cr1 O36",
"formula_reduced": "Ca6Nd6Mn11CrO36",
"formula_anonymous": "AB6C6D11E36",
"energy": -493.7615927700001,
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"updated_at": "2021-11-28T01:35:17.176000Z",
"spacegroup": 1
},
{
"id": "mp-1221683",
"created_at": "2022-09-04T14:41:13.443683Z",
"structure_string": "Mn6 Pt1 Rh1\n1.0\n3.630700 0.000000 0.000000\n0.000000 3.630700 0.000000\n0.000000 0.000000 7.261618\nMn Pt Rh\n6 1 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.251388 Mn\n0.500000 0.000000 0.748612 Mn\n0.000000 0.500000 0.251388 Mn\n0.000000 0.500000 0.748612 Mn\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 8,
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],
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"density": 10.887550928983261,
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"volume": 95.72252132506883,
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"formula_full": "Mn6 Pt1 Rh1",
"formula_reduced": "Mn6PtRh",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:26.471000Z",
"spacegroup": 123
},
{
"id": "mp-1079764",
"created_at": "2022-09-04T14:41:13.140796Z",
"structure_string": "La2 Al4 Pd4\n1.0\n4.409392 0.000000 0.000000\n0.000000 4.409392 0.000000\n0.000000 0.000000 10.210680\nLa Al Pd\n2 4 4\ndirect\n0.000000 0.500000 0.249432 La\n0.500000 0.000000 0.750568 La\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.877059 Al\n0.500000 0.000000 0.122941 Al\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.629855 Pd\n0.500000 0.000000 0.370145 Pd\n",
"nsites": 10,
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{
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"structure_string": "Na1 Mg14 Ni1\n1.0\n6.424184 0.000000 -0.000000\n-3.212092 5.563506 -0.000000\n0.000000 -0.000000 9.874192\nNa Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Na\n0.157638 0.828818 0.125000 Mg\n0.175000 0.837500 0.625000 Mg\n0.671182 0.342362 0.125000 Mg\n0.662500 0.325000 0.625000 Mg\n0.671182 0.828818 0.125000 Mg\n0.662500 0.837500 0.625000 Mg\n0.327099 0.172901 0.356658 Mg\n0.327099 0.172901 0.893342 Mg\n0.327099 0.654198 0.356658 Mg\n0.327099 0.654198 0.893342 Mg\n0.845802 0.172901 0.356658 Mg\n0.845802 0.172901 0.893342 Mg\n0.833333 0.666667 0.380342 Mg\n0.833333 0.666667 0.869658 Mg\n0.166667 0.333333 0.125000 Ni\n",
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{
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{
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{
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"id": "mp-541113",
"created_at": "2022-09-04T14:41:13.163843Z",
"structure_string": "Cs12 P28\n1.0\n9.251534 0.000000 0.000000\n0.000000 9.251534 0.000000\n0.000000 0.000000 16.941001\nCs P\n12 28\ndirect\n0.745983 0.380867 0.000841 Cs\n0.619133 0.745983 0.250841 Cs\n0.380867 0.254017 0.750841 Cs\n0.254017 0.619133 0.500841 Cs\n0.417710 0.735614 0.838263 Cs\n0.264386 0.417710 0.088263 Cs\n0.735614 0.582290 0.588263 Cs\n0.582290 0.264386 0.338263 Cs\n0.024004 0.837973 0.995333 Cs\n0.162027 0.024004 0.245333 Cs\n0.837973 0.975996 0.745333 Cs\n0.975996 0.162027 0.495333 Cs\n0.789853 0.598715 0.810469 P\n0.401285 0.789853 0.060469 P\n0.598715 0.210147 0.560469 P\n0.210147 0.401285 0.310469 P\n0.444787 0.093710 0.945181 P\n0.906290 0.444787 0.195181 P\n0.093710 0.555213 0.695181 P\n0.555213 0.906290 0.445181 P\n0.105576 0.476704 0.890958 P\n0.523296 0.105576 0.140958 P\n0.476704 0.894424 0.640958 P\n0.894424 0.523296 0.390958 P\n0.358256 0.023592 0.059273 P\n0.976408 0.358256 0.309273 P\n0.023592 0.641744 0.809273 P\n0.641744 0.976408 0.559273 P\n0.626286 0.796533 0.031745 P\n0.203467 0.626286 0.281745 P\n0.796533 0.373714 0.781745 P\n0.373714 0.203467 0.531745 P\n0.998465 0.344637 0.705090 P\n0.655363 0.998465 0.955090 P\n0.344637 0.001535 0.455090 P\n0.001535 0.655363 0.205090 P\n0.007745 0.290304 0.838046 P\n0.709696 0.007745 0.088046 P\n0.290304 0.992255 0.588046 P\n0.992255 0.709696 0.338046 P\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Cs",
"P"
],
"chemical_system": "Cs-P",
"density": 2.819639881201145,
"density_atomic": 0.027586298091246592,
"volume": 1449.995206594697,
"volume_molar": 21.830188088596366,
"formula_full": "Cs12 P28",
"formula_reduced": "Cs3P7",
"formula_anonymous": "A3B7",
"energy": -179.87424281,
"energy_per_atom": -4.49685607025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.87424281,
"band_gap": 2.2449,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1998299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.530000Z",
"spacegroup": 76
}
]
}