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{
"id": "mp-23739",
"created_at": "2022-09-04T14:39:58.704186Z",
"structure_string": "Si4 H16\n1.0\n5.059625 0.000000 0.000000\n0.000000 7.649027 0.000000\n0.000000 1.819386 7.475268\nSi H\n4 16\ndirect\n0.074208 0.248915 0.135769 Si\n0.574208 0.751085 0.364231 Si\n0.925792 0.751085 0.864231 Si\n0.425792 0.248915 0.635769 Si\n0.937784 0.205341 0.979253 H\n0.437784 0.794659 0.520747 H\n0.062216 0.794659 0.020747 H\n0.562216 0.205341 0.479253 H\n0.427783 0.087857 0.789094 H\n0.927783 0.912143 0.710906 H\n0.572217 0.912143 0.210906 H\n0.072217 0.087857 0.289094 H\n0.147072 0.303112 0.586292 H\n0.647072 0.696888 0.913708 H\n0.852928 0.696888 0.413708 H\n0.352928 0.303112 0.086292 H\n0.566081 0.400391 0.688196 H\n0.066081 0.599609 0.811804 H\n0.433919 0.599609 0.311804 H\n0.933919 0.400391 0.188196 H\n",
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{
"id": "mp-555940",
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"structure_string": "Dy4 Te10 O26\n1.0\n7.044210 0.000000 0.000000\n-2.289089 -8.473215 0.000000\n-0.490838 0.031554 -10.760088\nDy Te O\n4 10 26\ndirect\n0.553003 0.473092 0.821258 Dy\n0.997568 0.261711 0.760845 Dy\n0.002432 0.738289 0.239155 Dy\n0.446997 0.526908 0.178742 Dy\n0.273979 0.607702 0.511912 Te\n0.289651 0.124199 0.022844 Te\n0.726021 0.392298 0.488088 Te\n0.710349 0.875801 0.977156 Te\n0.436475 0.098645 0.698612 Te\n0.563525 0.901355 0.301388 Te\n0.120155 0.649694 0.890028 Te\n0.155166 0.197054 0.359060 Te\n0.844834 0.802946 0.640940 Te\n0.879845 0.350306 0.109972 Te\n0.653388 0.982586 0.125455 O\n0.123655 0.511120 0.107916 O\n0.876345 0.488880 0.892084 O\n0.463098 0.806619 0.480103 O\n0.661824 0.512853 0.618318 O\n0.327747 0.257779 0.226320 O\n0.764344 0.494597 0.188255 O\n0.670318 0.224710 0.776469 O\n0.058772 0.181539 0.961863 O\n0.686324 0.734999 0.284997 O\n0.464707 0.329978 0.000930 O\n0.065873 0.734330 0.722204 O\n0.062313 0.983151 0.312750 O\n0.338176 0.487147 0.381682 O\n0.346612 0.017414 0.874545 O\n0.535293 0.670022 0.999070 O\n0.536902 0.193381 0.519897 O\n0.046531 0.651045 0.433740 O\n0.934127 0.265670 0.277796 O\n0.235656 0.505403 0.811745 O\n0.937687 0.016849 0.687250 O\n0.953469 0.348955 0.566260 O\n0.672253 0.742221 0.773680 O\n0.941228 0.818461 0.038137 O\n0.313676 0.265001 0.715003 O\n0.329682 0.775290 0.223531 O\n",
"nsites": 40,
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"volume": 642.2385112515274,
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"formula_full": "Dy4 Te10 O26",
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"energy": -266.38089218,
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"spacegroup": 2
},
{
"id": "mp-680756",
"created_at": "2022-09-04T14:39:58.663978Z",
"structure_string": "Na40 Ti10 P20 O90\n1.0\n7.634121 0.000000 0.000000\n0.000000 13.408806 0.000000\n0.000000 1.788816 20.685158\nNa Ti P O\n40 10 20 90\ndirect\n0.016069 0.102995 0.798551 Na\n0.579829 0.500000 0.750000 Na\n0.050032 0.296323 0.362446 Na\n0.726737 0.095693 0.168347 Na\n0.978964 0.701059 0.839651 Na\n0.460512 0.300925 0.152692 Na\n0.539488 0.699075 0.847308 Na\n0.744174 0.492632 0.361969 Na\n0.526607 0.904589 0.948079 Na\n0.949968 0.703677 0.637554 Na\n0.050032 0.703677 0.137554 Na\n0.787289 0.288416 0.519566 Na\n0.212711 0.711584 0.480434 Na\n0.021036 0.701059 0.339651 Na\n0.799994 0.099694 0.944480 Na\n0.273263 0.904307 0.831653 Na\n0.473393 0.095411 0.051921 Na\n0.273263 0.095693 0.668347 Na\n0.949968 0.296323 0.862446 Na\n0.021036 0.298941 0.160349 Na\n0.016069 0.897005 0.701449 Na\n0.000000 0.500000 0.000000 Na\n0.460512 0.699075 0.347308 Na\n0.212711 0.288416 0.019566 Na\n0.799994 0.900306 0.555520 Na\n0.983931 0.102995 0.298551 Na\n0.420171 0.500000 0.250000 Na\n0.255826 0.492632 0.861969 Na\n0.539488 0.300925 0.652692 Na\n0.000000 0.500000 0.500000 Na\n0.983931 0.897005 0.201449 Na\n0.200006 0.099694 0.444480 Na\n0.787289 0.711584 0.980434 Na\n0.526607 0.095411 0.551921 Na\n0.978964 0.298941 0.660349 Na\n0.744174 0.507368 0.138031 Na\n0.255826 0.507368 0.638031 Na\n0.473393 0.904589 0.448079 Na\n0.726737 0.904307 0.331653 Na\n0.200006 0.900306 0.055520 Na\n0.460303 0.897199 0.200416 Ti\n0.476690 0.700664 0.099507 Ti\n0.523310 0.700664 0.599507 Ti\n0.539697 0.102801 0.799584 Ti\n0.500000 0.500000 0.000000 Ti\n0.539697 0.897199 0.700416 Ti\n0.460303 0.102801 0.299584 Ti\n0.476690 0.299336 0.400493 Ti\n0.523310 0.299336 0.900493 Ti\n0.500000 0.500000 0.500000 Ti\n0.739732 0.896590 0.073912 P\n0.792228 0.097907 0.668128 P\n0.216333 0.503376 0.123366 P\n0.739732 0.103410 0.426088 P\n0.207772 0.097907 0.168128 P\n0.742759 0.300010 0.040682 P\n0.284819 0.700527 0.735178 P\n0.257241 0.300010 0.540682 P\n0.207772 0.902093 0.331872 P\n0.715181 0.700527 0.235178 P\n0.216333 0.496624 0.376634 P\n0.783667 0.503376 0.623366 P\n0.792228 0.902093 0.831872 P\n0.783667 0.496624 0.876634 P\n0.715181 0.299473 0.264822 P\n0.260268 0.896590 0.573912 P\n0.257241 0.699990 0.959318 P\n0.742759 0.699990 0.459318 P\n0.260268 0.103410 0.926088 P\n0.284819 0.299473 0.764822 P\n0.927781 0.860000 0.087177 O\n0.416518 0.397999 0.948761 O\n0.716125 0.984494 0.022142 O\n0.927781 0.140000 0.412823 O\n0.334634 0.613069 0.784342 O\n0.314796 0.005411 0.147440 O\n0.238947 0.585000 0.325449 O\n0.072219 0.860000 0.587177 O\n0.367369 0.395542 0.555157 O\n0.246279 0.813238 0.381843 O\n0.063309 0.325189 0.548460 O\n0.327384 0.406388 0.354372 O\n0.665321 0.326221 0.334727 O\n0.709048 0.725946 0.531037 O\n0.271158 0.874125 0.263317 O\n0.416518 0.602001 0.551239 O\n0.063309 0.674811 0.951540 O\n0.583482 0.397999 0.448761 O\n0.445218 0.000000 0.750000 O\n0.283875 0.015506 0.977858 O\n0.013904 0.928753 0.322984 O\n0.685204 0.994589 0.852560 O\n0.674339 0.213692 0.087373 O\n0.936691 0.674811 0.451540 O\n0.626636 0.807962 0.050051 O\n0.909383 0.729397 0.235773 O\n0.753721 0.186762 0.618157 O\n0.396522 0.794079 0.751996 O\n0.554782 0.000000 0.250000 O\n0.583482 0.602001 0.051239 O\n0.325661 0.786308 0.912627 O\n0.986096 0.928753 0.822984 O\n0.271158 0.125875 0.236683 O\n0.396522 0.205921 0.748004 O\n0.246279 0.186762 0.118157 O\n0.314796 0.994589 0.352560 O\n0.368693 0.197931 0.354423 O\n0.334679 0.673779 0.665273 O\n0.072219 0.140000 0.912823 O\n0.026966 0.461577 0.388477 O\n0.290952 0.725946 0.031037 O\n0.090617 0.729397 0.735773 O\n0.728842 0.125875 0.736683 O\n0.632631 0.604458 0.444843 O\n0.337840 0.928996 0.639259 O\n0.973034 0.538423 0.611523 O\n0.238947 0.415000 0.174551 O\n0.728842 0.874125 0.763317 O\n0.674339 0.786308 0.412627 O\n0.631307 0.197931 0.854423 O\n0.289290 0.472642 0.056698 O\n0.662160 0.928996 0.139259 O\n0.334634 0.386931 0.715658 O\n0.672616 0.593612 0.645628 O\n0.936691 0.325189 0.048460 O\n0.013904 0.071247 0.177016 O\n0.709048 0.274054 0.968963 O\n0.337840 0.071004 0.860741 O\n0.973034 0.461577 0.888477 O\n0.368693 0.802069 0.145577 O\n0.753721 0.813238 0.881843 O\n0.716125 0.015506 0.477858 O\n0.090617 0.270603 0.764227 O\n0.710710 0.472642 0.556698 O\n0.373364 0.192038 0.949949 O\n0.327384 0.593612 0.145628 O\n0.367369 0.604458 0.944843 O\n0.026966 0.538423 0.111523 O\n0.631307 0.802069 0.645577 O\n0.290952 0.274054 0.468963 O\n0.761053 0.415000 0.674551 O\n0.685204 0.005411 0.647440 O\n0.325661 0.213692 0.587373 O\n0.665366 0.613069 0.284342 O\n0.334679 0.326221 0.834727 O\n0.710710 0.527358 0.943302 O\n0.665366 0.386931 0.215658 O\n0.909383 0.270603 0.264227 O\n0.665321 0.673779 0.165273 O\n0.761053 0.585000 0.825449 O\n0.626636 0.192038 0.449949 O\n0.632631 0.395542 0.055157 O\n0.373364 0.807962 0.550051 O\n0.283875 0.984494 0.522142 O\n0.289290 0.527358 0.443302 O\n0.603478 0.205921 0.248004 O\n0.662160 0.071004 0.360741 O\n0.986096 0.071247 0.677016 O\n0.672616 0.406388 0.854372 O\n0.603478 0.794079 0.251996 O\n",
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"formula_full": "Na40 Ti10 P20 O90",
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"spacegroup": 13
},
{
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"structure_string": "Nb1 Ni3 H2 C2\n1.0\n-2.139105 2.139105 3.800455\n2.139105 -2.139105 3.800455\n2.139105 2.139105 -3.800455\nNb Ni H C\n1 3 2 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.743416 0.743416 0.000000 H\n0.256584 0.256584 0.000000 H\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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{
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"structure_string": "Li8 Mo4 P8 O32\n1.0\n17.861179 0.000000 0.000000\n0.000000 4.953656 0.000000\n0.000000 0.591579 6.789084\nLi Mo P O\n8 4 8 32\ndirect\n0.613139 0.965970 0.721619 Li\n0.692643 0.452756 0.901617 Li\n0.192643 0.547244 0.098383 Li\n0.940163 0.959662 0.064738 Li\n0.379709 0.537211 0.735759 Li\n0.879709 0.462789 0.264241 Li\n0.113139 0.034030 0.278381 Li\n0.440163 0.040338 0.935262 Li\n0.628283 0.946200 0.247492 Mo\n0.371465 0.537687 0.269467 Mo\n0.128283 0.053800 0.752508 Mo\n0.871465 0.462313 0.730533 Mo\n0.786776 0.914562 0.970444 P\n0.215539 0.587610 0.526747 P\n0.286776 0.085438 0.029556 P\n0.538893 0.484867 0.025867 P\n0.038893 0.515133 0.974133 P\n0.464261 0.015999 0.483515 P\n0.715539 0.412390 0.473253 P\n0.964261 0.984001 0.516485 P\n0.701810 0.868584 0.013835 O\n0.195520 0.725399 0.719570 O\n0.695520 0.274601 0.280430 O\n0.802928 0.406368 0.487265 O\n0.550971 0.029691 0.466860 O\n0.302928 0.593632 0.512735 O\n0.564905 0.614361 0.214409 O\n0.064905 0.385639 0.785591 O\n0.440575 0.876196 0.679791 O\n0.563190 0.175018 0.040519 O\n0.073959 0.378257 0.156947 O\n0.189321 0.283718 0.554982 O\n0.838259 0.800266 0.132770 O\n0.302975 0.774213 0.073606 O\n0.932085 0.116818 0.699878 O\n0.934323 0.682346 0.532149 O\n0.434323 0.317654 0.467851 O\n0.679849 0.275344 0.656699 O\n0.450762 0.479761 0.029144 O\n0.950762 0.520239 0.970856 O\n0.050971 0.970309 0.533140 O\n0.179849 0.724656 0.343301 O\n0.063190 0.824982 0.959481 O\n0.798571 0.765565 0.777592 O\n0.298571 0.234435 0.222408 O\n0.802975 0.225787 0.926394 O\n0.689321 0.716282 0.445018 O\n0.940575 0.123804 0.320209 O\n0.573959 0.621743 0.843053 O\n0.432085 0.883182 0.300122 O\n0.201810 0.131416 0.986165 O\n0.338259 0.199734 0.867230 O\n",
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"spacegroup": 4
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{
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],
"chemical_system": "Ce-Te",
"density": 7.724041607097184,
"density_atomic": 0.03474970925167755,
"volume": 57.55443838435712,
"volume_molar": 17.330046465667277,
"formula_full": "Ce1 Te1",
"formula_reduced": "CeTe",
"formula_anonymous": "AB",
"energy": -11.98730145,
"energy_per_atom": -5.993650725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.56530145,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.7705138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.600000Z",
"spacegroup": 221
},
{
"id": "mp-12640",
"created_at": "2022-09-04T14:40:00.047327Z",
"structure_string": "Ba2 Dy1 Nb1 O6\n1.0\n0.000000 4.279920 4.279920\n4.279920 0.000000 4.279920\n4.279920 4.279920 0.000000\nBa Dy Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Nb\n0.763138 0.763138 0.236862 O\n0.763138 0.236862 0.763138 O\n0.236862 0.763138 0.236862 O\n0.763138 0.236862 0.236862 O\n0.236862 0.236862 0.763138 O\n0.236862 0.763138 0.763138 O\n",
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"elements": [
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],
"chemical_system": "Ba-Dy-Nb-O",
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"density_atomic": 0.06377684783709336,
"volume": 156.79671133235095,
"volume_molar": 9.442518663485046,
"formula_full": "Ba2 Dy1 Nb1 O6",
"formula_reduced": "Ba2DyNbO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:54.729000Z",
"spacegroup": 225
}
]
}