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{
"id": "mp-1214266",
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{
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{
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{
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"structure_string": "Pm1 Sm1 In2\n1.0\n0.000000 3.853766 3.853766\n3.853766 0.000000 3.853766\n3.853766 3.853766 0.000000\nPm Sm In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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{
"id": "mp-1016422",
"created_at": "2022-09-04T14:41:51.774381Z",
"structure_string": "Cs2 Mg12 B2\n1.0\n3.239562 0.000000 0.000000\n0.000000 8.735635 0.000000\n0.000000 0.000000 14.762879\nCs Mg B\n2 12 2\ndirect\n0.000000 0.000000 0.164377 Cs\n0.000000 0.500000 0.664377 Cs\n0.000000 0.801195 0.366670 Mg\n0.000000 0.198805 0.366670 Mg\n0.000000 0.000000 0.711953 Mg\n0.500000 0.835619 0.538226 Mg\n0.500000 0.164381 0.538226 Mg\n0.500000 0.000000 0.912962 Mg\n0.000000 0.301195 0.866670 Mg\n0.000000 0.698805 0.866670 Mg\n0.000000 0.500000 0.211953 Mg\n0.500000 0.335619 0.038226 Mg\n0.500000 0.664381 0.038226 Mg\n0.500000 0.500000 0.412962 Mg\n0.500000 0.000000 0.400915 B\n0.500000 0.500000 0.900915 B\n",
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{
"id": "mp-24574",
"created_at": "2022-09-04T14:41:51.780911Z",
"structure_string": "Nd4 H20 Se8 O32\n1.0\n6.858705 0.000000 0.000000\n0.000000 7.187691 0.000000\n0.000000 0.000000 16.430426\nNd H Se O\n4 20 8 32\ndirect\n0.372387 0.619105 0.785332 Nd\n0.872387 0.880895 0.214668 Nd\n0.627613 0.119105 0.714668 Nd\n0.127613 0.380895 0.285332 Nd\n0.058463 0.243457 0.604619 H\n0.558463 0.256543 0.395381 H\n0.941537 0.743457 0.895381 H\n0.441537 0.756543 0.104619 H\n0.176866 0.416693 0.575098 H\n0.676866 0.083307 0.424902 H\n0.823134 0.916693 0.924902 H\n0.323134 0.583307 0.075098 H\n0.400966 0.771195 0.963060 H\n0.900966 0.728805 0.036940 H\n0.599034 0.271195 0.536940 H\n0.099034 0.228805 0.463060 H\n0.482024 0.929684 0.900958 H\n0.982024 0.570316 0.099042 H\n0.517976 0.429684 0.599042 H\n0.017976 0.070316 0.400958 H\n0.702482 0.175912 0.047189 H\n0.202482 0.324088 0.952811 H\n0.297518 0.675912 0.452811 H\n0.797518 0.824088 0.547189 H\n0.631955 0.318641 0.924296 Se\n0.131955 0.181359 0.075704 Se\n0.368045 0.818641 0.575704 Se\n0.868045 0.681359 0.424296 Se\n0.841240 0.621010 0.728700 Se\n0.341240 0.878990 0.271300 Se\n0.158760 0.121010 0.771300 Se\n0.658760 0.378990 0.228700 Se\n0.091636 0.316724 0.555834 O\n0.591636 0.183276 0.444166 O\n0.908364 0.816724 0.944166 O\n0.408364 0.683276 0.055834 O\n0.399041 0.817245 0.905215 O\n0.899041 0.682755 0.094785 O\n0.600959 0.317245 0.594785 O\n0.100959 0.182755 0.405215 O\n0.575065 0.215672 0.021362 O\n0.075065 0.284328 0.978638 O\n0.424935 0.715672 0.478638 O\n0.924935 0.784328 0.521362 O\n0.639880 0.117822 0.866495 O\n0.139880 0.382178 0.133505 O\n0.360120 0.617822 0.633505 O\n0.860120 0.882178 0.366495 O\n0.404516 0.406347 0.905349 O\n0.904516 0.093653 0.094651 O\n0.595484 0.906347 0.594651 O\n0.095484 0.593653 0.405349 O\n0.687588 0.443307 0.762808 O\n0.187588 0.056693 0.237192 O\n0.312412 0.943307 0.737192 O\n0.812412 0.556693 0.262808 O\n0.023701 0.622979 0.800202 O\n0.523701 0.877021 0.199798 O\n0.976299 0.122979 0.699798 O\n0.476299 0.377021 0.300202 O\n0.689705 0.797470 0.762758 O\n0.189705 0.702530 0.237242 O\n0.310295 0.297470 0.737242 O\n0.810295 0.202530 0.262758 O\n",
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"formula_full": "Nd4 H20 Se8 O32",
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{
"id": "mp-756425",
"created_at": "2022-09-04T14:41:51.789453Z",
"structure_string": "Li4 Ti3 Cr3 Cu2 O16\n1.0\n5.806919 -0.023176 0.010634\n-2.923642 5.055530 -0.002023\n0.014853 0.005834 9.744554\nLi Ti Cr Cu O\n4 3 3 2 16\ndirect\n0.338625 0.667481 0.895833 Li\n0.988636 0.995645 0.996782 Li\n0.996855 0.998079 0.498355 Li\n0.667457 0.334850 0.395848 Li\n0.169065 0.831847 0.214727 Ti\n0.170974 0.338306 0.216133 Ti\n0.342276 0.159761 0.724245 Ti\n0.660563 0.831849 0.214120 Cr\n0.831569 0.658070 0.711405 Cr\n0.844121 0.180807 0.706943 Cr\n0.329203 0.666651 0.495187 Cu\n0.668004 0.333807 0.992804 Cu\n0.155320 0.836796 0.605238 O\n0.031230 0.516728 0.330154 O\n0.330941 0.665710 0.102319 O\n0.996020 0.998412 0.316193 O\n0.994843 0.998526 0.813363 O\n0.155246 0.321378 0.605019 O\n0.490185 0.967883 0.328491 O\n0.488966 0.523328 0.329445 O\n0.314535 0.157641 0.105161 O\n0.685641 0.844651 0.612636 O\n0.524395 0.487658 0.828729 O\n0.523182 0.034650 0.830039 O\n0.667994 0.333272 0.603543 O\n0.832464 0.680685 0.106490 O\n0.968845 0.483075 0.821982 O\n0.832849 0.152754 0.106655 O\n",
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{
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{
"id": "mp-1026568",
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"structure_string": "Cs1 Mg14 Sb1\n1.0\n6.513440 -0.000000 0.000000\n-3.256720 5.640804 -0.000000\n-0.000000 0.000000 11.123327\nCs Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Cs\n0.171104 0.835551 0.125000 Mg\n0.160752 0.830375 0.625000 Mg\n0.664449 0.328896 0.125000 Mg\n0.669625 0.339248 0.625000 Mg\n0.664449 0.835551 0.125000 Mg\n0.669625 0.830375 0.625000 Mg\n0.337406 0.162594 0.389318 Mg\n0.337406 0.162594 0.860682 Mg\n0.337406 0.674812 0.389318 Mg\n0.337406 0.674812 0.860682 Mg\n0.825188 0.162594 0.389318 Mg\n0.825188 0.162594 0.860682 Mg\n0.833333 0.666667 0.369390 Mg\n0.833333 0.666667 0.880610 Mg\n0.166667 0.333333 0.625000 Sb\n",
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{
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"created_at": "2022-09-04T14:41:51.802709Z",
"structure_string": "Zn2 P6 C8 N2 O24\n1.0\n-9.164782 0.000000 0.000000\n2.297267 9.580474 0.000000\n-0.013485 -4.706972 -8.870259\nZn P C N O\n2 6 8 2 24\ndirect\n0.108898 0.427615 0.775633 Zn\n0.891102 0.572385 0.224367 Zn\n0.831663 0.261049 0.895899 P\n0.168337 0.738951 0.104101 P\n0.868071 0.282135 0.478993 P\n0.131929 0.717865 0.521007 P\n0.331367 0.220078 0.575041 P\n0.668633 0.779922 0.424959 P\n0.404059 0.329269 0.054862 C\n0.595941 0.670731 0.945138 C\n0.440511 0.251471 0.144251 C\n0.559489 0.748529 0.855749 C\n0.334985 0.121065 0.011280 C\n0.665015 0.878935 0.988720 C\n0.287262 0.273236 0.179089 C\n0.712738 0.726764 0.820911 C\n0.244284 0.230740 0.020680 N\n0.755716 0.769260 0.979320 N\n0.992252 0.292330 0.853865 O\n0.007748 0.707670 0.146135 O\n0.171558 0.644488 0.934013 O\n0.828442 0.355512 0.065987 O\n0.983591 0.411563 0.610302 O\n0.016409 0.588437 0.389698 O\n0.292238 0.361097 0.706604 O\n0.707762 0.638903 0.293396 O\n0.716414 0.296767 0.809877 O\n0.283586 0.703233 0.190123 O\n0.760609 0.082496 0.843490 O\n0.239391 0.917504 0.156510 O\n0.739689 0.193974 0.535093 O\n0.260311 0.806026 0.464907 O\n0.790168 0.345245 0.391835 O\n0.209832 0.654755 0.608165 O\n0.939359 0.157858 0.359832 O\n0.060641 0.842142 0.640168 O\n0.386856 0.121117 0.637226 O\n0.613144 0.878883 0.362774 O\n0.194297 0.112402 0.453830 O\n0.805703 0.887598 0.546170 O\n0.461847 0.279694 0.502385 O\n0.538153 0.720306 0.497615 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
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"P",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-P-Zn",
"density": 1.7584233533756066,
"density_atomic": 0.05392670113636774,
"volume": 778.8349577288631,
"volume_molar": 11.167270819647296,
"formula_full": "Zn2 P6 C8 N2 O24",
"formula_reduced": "ZnP3C4NO12",
"formula_anonymous": "ABC3D4E12",
"energy": -270.84659733,
"energy_per_atom": -6.448728507857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.63659733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0043951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.845000Z",
"spacegroup": 2
},
{
"id": "mp-972722",
"created_at": "2022-09-04T14:41:51.809480Z",
"structure_string": "Sm1 As3\n1.0\n-2.073014 2.073014 5.036976\n2.073014 -2.073014 5.036976\n2.073014 2.073014 -5.036976\nSm As\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"As"
],
"chemical_system": "As-Sm",
"density": 7.194332923805925,
"density_atomic": 0.046198263144888244,
"volume": 86.58334161730478,
"volume_molar": 13.035426767264386,
"formula_full": "Sm1 As3",
"formula_reduced": "SmAs3",
"formula_anonymous": "AB3",
"energy": -20.79161605,
"energy_per_atom": -5.1979040125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.79161605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.103000Z",
"spacegroup": 139
}
]
}