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{
"count": 146323,
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"results": [
{
"id": "mp-1174008",
"created_at": "2022-09-04T14:41:08.148674Z",
"structure_string": "Li6 Mn4 O10\n1.0\n2.908072 0.044047 0.621517\n-0.042044 12.453828 -2.365186\n0.054823 -0.012795 5.082759\nLi Mn O\n6 4 10\ndirect\n0.099877 0.300068 0.800041 Li\n0.599920 0.799975 0.799976 Li\n0.673133 0.099962 0.619412 Li\n0.526686 0.500069 0.980566 Li\n0.849541 0.713850 0.215180 Li\n0.350324 0.886252 0.384897 Li\n0.187597 0.607777 0.600077 Mn\n0.785261 0.400489 0.405136 Mn\n0.012567 0.992157 0.999821 Mn\n0.414725 0.199528 0.194960 Mn\n0.410910 0.049858 0.262651 O\n0.789230 0.550090 0.337321 O\n0.733332 0.253561 0.487831 O\n0.466691 0.346450 0.112231 O\n0.120032 0.455981 0.687347 O\n0.080049 0.143994 0.912689 O\n0.596195 0.643564 0.852234 O\n0.603866 0.956402 0.747658 O\n0.954246 0.862794 0.107600 O\n0.245817 0.737180 0.492372 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.811789775191833,
"density_atomic": 0.10894902976921299,
"volume": 183.5720799199961,
"volume_molar": 5.527484524420929,
"formula_full": "Li6 Mn4 O10",
"formula_reduced": "Li3Mn2O5",
"formula_anonymous": "A2B3C5",
"energy": -140.01730176,
"energy_per_atom": -7.000865088,
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"energy_uncorrected": -126.47530176,
"band_gap": 0.9436999999999998,
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"is_magnetic": true,
"total_magnetization": 9.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.104000Z",
"spacegroup": 2
},
{
"id": "mp-108",
"created_at": "2022-09-04T14:41:08.150478Z",
"structure_string": "U1\n1.0\n-1.716436 1.716436 1.716436\n1.716436 -1.716436 1.716436\n1.716436 1.716436 -1.716436\nU\n1\ndirect\n0.000000 0.000000 0.000000 U\n",
"nsites": 1,
"nelements": 1,
"elements": [
"U"
],
"chemical_system": "U",
"density": 19.540513392390526,
"density_atomic": 0.04943757555009057,
"volume": 20.227529138980362,
"volume_molar": 12.181302770194137,
"formula_full": "U1",
"formula_reduced": "U",
"formula_anonymous": "A",
"energy": -11.02285917,
"energy_per_atom": -11.02285917,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -11.02285917,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0035433,
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"updated_at": "2021-11-28T01:35:21.082000Z",
"spacegroup": 229
},
{
"id": "mp-1197686",
"created_at": "2022-09-04T14:41:08.151483Z",
"structure_string": "Ga2 Ge4 H10 C2 N2 O12\n1.0\n6.899920 -0.058619 -2.369394\n-2.648236 6.653602 -3.115177\n0.042459 0.017377 7.806415\nGa Ge H C N O\n2 4 10 2 2 12\ndirect\n0.927593 0.255744 0.193171 Ga\n0.072407 0.744256 0.806829 Ga\n0.720700 0.301016 0.522263 Ge\n0.279300 0.698984 0.477737 Ge\n0.243671 0.019513 0.306304 Ge\n0.756329 0.980487 0.693696 Ge\n0.724112 0.521165 0.029831 H\n0.275888 0.478835 0.970169 H\n0.650286 0.631850 0.234039 H\n0.349714 0.368150 0.765961 H\n0.773474 0.871440 0.134762 H\n0.226526 0.128560 0.865238 H\n0.593362 0.715309 0.885497 H\n0.406638 0.284691 0.114503 H\n0.510294 0.813086 0.063319 H\n0.489706 0.186915 0.936681 H\n0.610064 0.579552 0.069147 C\n0.389936 0.420448 0.930853 C\n0.623112 0.756106 0.036888 N\n0.376888 0.243894 0.963112 N\n0.752156 0.313435 0.314162 O\n0.247844 0.686565 0.685838 O\n0.765283 0.088407 0.533117 O\n0.234717 0.911593 0.466883 O\n0.007931 0.060062 0.238414 O\n0.992069 0.939938 0.761586 O\n0.273268 0.870750 0.085898 O\n0.726732 0.129250 0.914102 O\n0.452176 0.259372 0.465263 O\n0.547824 0.740628 0.534737 O\n0.868707 0.527201 0.759092 O\n0.131293 0.472799 0.240908 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ga",
"Ge",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-Ge-H-N-O",
"density": 3.1702073350156206,
"density_atomic": 0.08930190102019349,
"volume": 358.3350369301093,
"volume_molar": 6.743575098852864,
"formula_full": "Ga2 Ge4 H10 C2 N2 O12",
"formula_reduced": "GaGe2H5CNO6",
"formula_anonymous": "ABCD2E5F6",
"energy": -197.06744437,
"energy_per_atom": -6.1583576365625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -188.10144437,
"band_gap": 3.7018,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.255000Z",
"spacegroup": 2
},
{
"id": "mp-570593",
"created_at": "2022-09-04T14:41:08.152632Z",
"structure_string": "Rb4 Ag8 As12 Se24\n1.0\n7.822502 0.000000 0.000000\n0.000000 10.167588 0.000000\n0.000000 10.078346 17.632969\nRb Ag As Se\n4 8 12 24\ndirect\n0.175115 0.161038 0.832377 Rb\n0.824885 0.838962 0.167623 Rb\n0.324885 0.161038 0.332377 Rb\n0.675115 0.838962 0.667623 Rb\n0.461640 0.452153 0.080778 Ag\n0.484979 0.350225 0.499310 Ag\n0.984979 0.649775 0.000690 Ag\n0.538360 0.547847 0.919222 Ag\n0.961640 0.547847 0.419222 Ag\n0.515021 0.649775 0.500690 Ag\n0.015021 0.350225 0.999310 Ag\n0.038360 0.452153 0.580778 Ag\n0.849539 0.953510 0.353380 As\n0.369662 0.653405 0.276775 As\n0.618324 0.213412 0.918587 As\n0.118324 0.786588 0.581413 As\n0.150461 0.046490 0.646620 As\n0.881676 0.213412 0.418587 As\n0.650461 0.953510 0.853380 As\n0.869662 0.346595 0.223225 As\n0.381676 0.786588 0.081413 As\n0.349539 0.046490 0.146620 As\n0.130338 0.653405 0.776775 As\n0.630338 0.346595 0.723225 As\n0.249646 0.453715 0.892043 Se\n0.250354 0.453715 0.392043 Se\n0.803114 0.134028 0.735626 Se\n0.303114 0.865972 0.764374 Se\n0.720368 0.409785 0.310971 Se\n0.279632 0.590215 0.689029 Se\n0.304560 0.733307 0.982767 Se\n0.702258 0.731833 0.371967 Se\n0.779632 0.409785 0.810971 Se\n0.297742 0.268167 0.628033 Se\n0.202258 0.268167 0.128033 Se\n0.804560 0.266693 0.517233 Se\n0.797742 0.731833 0.871967 Se\n0.696886 0.134028 0.235626 Se\n0.203774 0.012569 0.048653 Se\n0.796226 0.987431 0.951347 Se\n0.296226 0.012569 0.548653 Se\n0.695440 0.266693 0.017233 Se\n0.220368 0.590215 0.189029 Se\n0.703774 0.987431 0.451347 Se\n0.195440 0.733307 0.482767 Se\n0.749646 0.546285 0.607957 Se\n0.196886 0.865972 0.264374 Se\n0.750354 0.546285 0.107957 Se\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Ag",
"As",
"Se"
],
"chemical_system": "Ag-As-Rb-Se",
"density": 4.734807341144932,
"density_atomic": 0.03422568670874987,
"volume": 1402.455425028147,
"volume_molar": 17.595383289885685,
"formula_full": "Rb4 Ag8 As12 Se24",
"formula_reduced": "RbAg2(AsSe2)3",
"formula_anonymous": "AB2C3D6",
"energy": -191.90118026,
"energy_per_atom": -3.9979412554166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -180.57318026,
"band_gap": 1.0057,
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"is_magnetic": false,
"total_magnetization": 0.0111243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.607000Z",
"spacegroup": 14
},
{
"id": "mp-17651",
"created_at": "2022-09-04T14:41:08.159848Z",
"structure_string": "Ho4 Pt4 F28\n1.0\n5.532903 0.000000 0.000000\n0.000000 8.855549 0.000000\n0.000000 5.524853 10.610695\nHo Pt F\n4 4 28\ndirect\n0.761000 0.814226 0.764334 Ho\n0.261000 0.185774 0.735666 Ho\n0.239000 0.185774 0.235666 Ho\n0.739000 0.814226 0.264334 Ho\n0.759025 0.272328 0.956876 Pt\n0.259025 0.727672 0.543124 Pt\n0.240975 0.727672 0.043124 Pt\n0.740975 0.272328 0.456876 Pt\n0.436722 0.703022 0.915367 F\n0.936722 0.296978 0.584633 F\n0.563278 0.296978 0.084633 F\n0.063278 0.703022 0.415367 F\n0.439305 0.277640 0.543043 F\n0.939305 0.722360 0.956957 F\n0.560695 0.722360 0.456957 F\n0.060695 0.277640 0.043043 F\n0.774965 0.522159 0.858203 F\n0.274965 0.477841 0.641797 F\n0.225035 0.477841 0.141797 F\n0.725035 0.522159 0.358203 F\n0.754137 0.022653 0.050583 F\n0.254137 0.977347 0.449417 F\n0.245863 0.977347 0.949417 F\n0.745863 0.022653 0.550583 F\n0.965459 0.725120 0.636658 F\n0.465459 0.274880 0.863342 F\n0.034541 0.274880 0.363342 F\n0.534541 0.725120 0.136658 F\n0.051030 0.746109 0.175778 F\n0.551030 0.253891 0.324222 F\n0.948970 0.253891 0.824222 F\n0.448970 0.746109 0.675778 F\n0.415942 0.970184 0.232729 F\n0.915942 0.029816 0.267271 F\n0.584058 0.029816 0.767271 F\n0.084058 0.970184 0.732729 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ho",
"Pt",
"F"
],
"chemical_system": "F-Ho-Pt",
"density": 6.298634363839079,
"density_atomic": 0.0692452715553486,
"volume": 519.8910942420777,
"volume_molar": 8.696825970545047,
"formula_full": "Ho4 Pt4 F28",
"formula_reduced": "HoPtF7",
"formula_anonymous": "ABC7",
"energy": -201.30474971,
"energy_per_atom": -5.5917986030555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -188.36874971000003,
"band_gap": 2.1007,
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"is_magnetic": false,
"total_magnetization": 0.0017894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.657000Z",
"spacegroup": 14
},
{
"id": "mp-1215790",
"created_at": "2022-09-04T14:41:08.180122Z",
"structure_string": "Zr4 Ti6 Sn6\n1.0\n0.000000 0.000000 -5.706335\n-8.338365 0.002143 0.000000\n-4.171038 7.220165 0.000000\nZr Ti Sn\n4 6 6\ndirect\n0.499999 0.333320 0.333326 Zr\n0.499999 0.666674 0.666680 Zr\n0.999999 0.666680 0.666674 Zr\n0.999999 0.333326 0.333320 Zr\n0.749994 0.259607 0.740393 Ti\n0.750004 0.740497 0.999888 Ti\n0.750004 0.000112 0.259503 Ti\n0.249994 0.740393 0.259607 Ti\n0.250004 0.259503 0.000112 Ti\n0.250004 0.999888 0.740497 Ti\n0.749997 0.623660 0.376340 Sn\n0.750002 0.376466 0.999971 Sn\n0.750002 0.000029 0.623534 Sn\n0.249997 0.376340 0.623660 Sn\n0.250002 0.623534 0.000029 Sn\n0.250002 0.999971 0.376466 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"Sn"
],
"chemical_system": "Sn-Ti-Zr",
"density": 6.595635324149055,
"density_atomic": 0.04657996723719747,
"volume": 343.49530386150303,
"volume_molar": 12.928606689080894,
"formula_full": "Zr4 Ti6 Sn6",
"formula_reduced": "Zr2(TiSn)3",
"formula_anonymous": "A2B3C3",
"energy": -110.8015064,
"energy_per_atom": -6.92509415,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.168000Z",
"spacegroup": 193
},
{
"id": "mp-1365371",
"created_at": "2022-09-04T14:41:08.675101Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.577990 0.000000 0.000000\n-4.218636 7.974786 0.000000\n-0.102544 -4.444237 13.818309\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.731502 0.478171 0.669310 Li\n0.076123 0.278442 0.867582 Li\n0.074720 0.778145 0.368426 Li\n0.336124 0.608891 0.539251 Li\n0.333585 0.111269 0.042117 Li\n0.732986 0.979934 0.165902 Li\n0.269851 0.023524 0.833429 Li\n0.671039 0.891768 0.958374 Li\n0.665664 0.390774 0.460244 Li\n0.923128 0.217719 0.631742 Li\n0.927041 0.722932 0.129766 Li\n0.264306 0.520077 0.332432 Li\n0.348569 0.870536 0.174557 Mn\n0.848802 0.631729 0.928021 Mn\n0.849579 0.131635 0.429605 Mn\n0.652398 0.130869 0.825712 Mn\n0.349022 0.369669 0.674319 V\n0.145257 0.862920 0.570884 V\n0.147096 0.366834 0.073081 V\n0.649243 0.626999 0.325581 V\n0.450859 0.373742 0.876679 P\n0.748874 0.728304 0.520711 P\n0.041010 0.519404 0.730426 P\n0.034028 0.020761 0.233975 P\n0.454274 0.873080 0.373410 P\n0.749697 0.232578 0.020016 P\n0.258387 0.776743 0.979747 P\n0.540737 0.122570 0.622838 P\n0.963910 0.975394 0.769418 P\n0.958625 0.480988 0.270835 P\n0.253446 0.272032 0.478529 P\n0.543500 0.624649 0.123731 P\n0.443927 0.197142 0.898768 O\n0.485601 0.422279 0.766833 O\n0.792054 0.175056 0.921967 O\n0.789066 0.674909 0.421311 O\n0.847599 0.364766 0.728936 O\n0.602820 0.517156 0.900448 O\n0.871900 0.694578 0.568047 O\n0.164582 0.445800 0.746474 O\n0.157894 0.950188 0.250750 O\n0.136012 0.638045 0.626669 O\n0.004442 0.612656 0.807369 O\n0.457090 0.699402 0.394167 O\n0.247208 0.331922 0.938749 O\n0.250390 0.823972 0.436396 O\n0.002279 0.880663 0.693936 O\n0.485969 0.924839 0.263532 O\n0.534516 0.609416 0.583229 O\n0.536596 0.116916 0.082618 O\n0.867501 0.853785 0.873884 O\n0.199955 0.586588 0.999655 O\n0.197547 0.082578 0.496241 O\n0.840611 0.868501 0.233144 O\n0.135424 0.811775 0.935136 O\n0.391583 0.982090 0.595315 O\n0.607047 0.018553 0.395586 O\n0.873408 0.203043 0.068895 O\n0.155914 0.129753 0.770418 O\n0.802374 0.917005 0.504609 O\n0.808569 0.423430 0.000763 O\n0.130231 0.141437 0.129956 O\n0.472951 0.889800 0.916463 O\n0.469069 0.388929 0.416971 O\n0.510748 0.070944 0.731067 O\n0.997996 0.118930 0.309078 O\n0.745833 0.169428 0.558720 O\n0.746467 0.665610 0.062346 O\n0.542707 0.298752 0.603303 O\n0.998288 0.390355 0.192495 O\n0.861687 0.358891 0.373471 O\n0.840604 0.046271 0.752345 O\n0.835756 0.554206 0.252688 O\n0.133679 0.309379 0.431626 O\n0.389249 0.481283 0.098878 O\n0.150203 0.634327 0.272551 O\n0.212505 0.324006 0.578955 O\n0.219352 0.832073 0.080195 O\n0.508535 0.573909 0.232872 O\n0.550877 0.801581 0.101532 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8922946159297345,
"density_atomic": 0.08463120287546506,
"volume": 945.2778323110936,
"volume_molar": 7.115745204356352,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -502.73344976,
"energy_per_atom": -6.284168122,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -456.28544976,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:10.706000Z",
"spacegroup": 1
},
{
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