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{
"id": "mp-21759",
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"structure_string": "Mo20 Pb4 O32\n1.0\n9.919995 0.000000 0.000000\n0.000000 8.478978 0.000000\n0.000000 3.554648 10.139153\nMo Pb O\n20 4 32\ndirect\n0.358785 0.604854 0.014890 Mo\n0.858785 0.395146 0.485110 Mo\n0.641215 0.395146 0.985110 Mo\n0.141215 0.604854 0.514890 Mo\n0.369658 0.413728 0.798660 Mo\n0.869658 0.586272 0.701340 Mo\n0.630342 0.586272 0.201340 Mo\n0.130342 0.413728 0.298660 Mo\n0.364032 0.790262 0.219932 Mo\n0.864032 0.209738 0.280068 Mo\n0.635968 0.209738 0.780068 Mo\n0.135968 0.790262 0.719932 Mo\n0.379174 0.201992 0.121420 Mo\n0.879174 0.798008 0.378580 Mo\n0.620826 0.798008 0.878580 Mo\n0.120826 0.201992 0.621420 Mo\n0.345199 0.006756 0.896599 Mo\n0.845199 0.993244 0.603401 Mo\n0.654801 0.993244 0.103401 Mo\n0.154801 0.006756 0.396599 Mo\n0.961624 0.692456 0.031326 Pb\n0.461624 0.307544 0.468674 Pb\n0.038376 0.307544 0.968674 Pb\n0.538376 0.692456 0.531326 Pb\n0.236277 0.616580 0.171929 O\n0.736277 0.383420 0.328071 O\n0.763723 0.383420 0.828071 O\n0.263723 0.616580 0.671929 O\n0.508692 0.404746 0.647942 O\n0.008692 0.595254 0.852058 O\n0.491308 0.595254 0.352058 O\n0.991308 0.404746 0.147942 O\n0.279903 0.007040 0.072598 O\n0.779903 0.992960 0.427402 O\n0.720097 0.992960 0.927402 O\n0.220097 0.007040 0.572598 O\n0.245731 0.210277 0.780337 O\n0.745731 0.789723 0.719663 O\n0.754269 0.789723 0.219663 O\n0.254269 0.210277 0.280337 O\n0.242120 0.808856 0.884843 O\n0.742120 0.191144 0.615157 O\n0.757880 0.191144 0.115157 O\n0.257880 0.808856 0.384843 O\n0.499643 0.010735 0.777729 O\n0.999643 0.989265 0.722271 O\n0.500357 0.989265 0.222271 O\n0.000357 0.010735 0.277729 O\n0.235631 0.398196 0.479989 O\n0.735631 0.601804 0.020011 O\n0.764369 0.601804 0.520011 O\n0.264369 0.398196 0.979989 O\n0.001873 0.415821 0.635480 O\n0.501873 0.584179 0.864520 O\n0.998127 0.584179 0.364520 O\n0.498127 0.415821 0.135480 O\n",
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{
"id": "mp-1192526",
"created_at": "2022-09-04T14:39:21.738366Z",
"structure_string": "Cs4 Ba4 P4 S16\n1.0\n6.946749 0.000000 0.000000\n0.000000 10.243810 0.000000\n0.000000 0.000000 11.985407\nCs Ba P S\n4 4 4 16\ndirect\n0.250000 0.859410 0.928282 Cs\n0.250000 0.640590 0.428282 Cs\n0.750000 0.140590 0.071718 Cs\n0.750000 0.359410 0.571718 Cs\n0.250000 0.400185 0.851183 Ba\n0.250000 0.099815 0.351183 Ba\n0.750000 0.599815 0.148817 Ba\n0.750000 0.900185 0.648817 Ba\n0.250000 0.116305 0.675830 P\n0.250000 0.383695 0.175830 P\n0.750000 0.883695 0.324170 P\n0.750000 0.616305 0.824170 P\n0.009190 0.127141 0.774771 S\n0.490810 0.372859 0.274771 S\n0.509190 0.872859 0.225229 S\n0.990810 0.627141 0.725229 S\n0.990810 0.872859 0.225229 S\n0.509190 0.627141 0.725229 S\n0.490810 0.127141 0.774771 S\n0.009190 0.372859 0.274771 S\n0.250000 0.275140 0.570927 S\n0.250000 0.224860 0.070927 S\n0.750000 0.724860 0.429073 S\n0.750000 0.775140 0.929073 S\n0.250000 0.943666 0.587540 S\n0.250000 0.556334 0.087540 S\n0.750000 0.056334 0.412460 S\n0.750000 0.443666 0.912460 S\n",
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"formula_full": "Cs4 Ba4 P4 S16",
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{
"id": "mp-778073",
"created_at": "2022-09-04T14:44:26.377964Z",
"structure_string": "Ti1 Mn7 P12 O48\n1.0\n8.486975 0.000000 0.000000\n-0.003240 8.499550 0.000000\n-0.010858 -0.009230 11.825199\nTi Mn P O\n1 7 12 48\ndirect\n0.465873 0.750199 0.377120 Ti\n0.965853 0.249877 0.382534 Mn\n0.535583 0.250370 0.618535 Mn\n0.035022 0.249700 0.882267 Mn\n0.466147 0.249341 0.117533 Mn\n0.535253 0.750608 0.881218 Mn\n0.964784 0.750714 0.117188 Mn\n0.034835 0.749781 0.618237 Mn\n0.247720 0.039477 0.502080 P\n0.750225 0.464590 0.999622 P\n0.250176 0.536061 0.000241 P\n0.754083 0.966178 0.501584 P\n0.391530 0.106851 0.854718 P\n0.109069 0.106745 0.144836 P\n0.610359 0.388018 0.354562 P\n0.891950 0.393449 0.645219 P\n0.102018 0.606423 0.353782 P\n0.390735 0.604899 0.646523 P\n0.609952 0.895999 0.140386 P\n0.891761 0.892997 0.854469 P\n0.645351 0.062663 0.578741 O\n0.861839 0.061392 0.423972 O\n0.901218 0.074316 0.841278 O\n0.603099 0.076754 0.153779 O\n0.158200 0.149214 0.420614 O\n0.340893 0.147561 0.582881 O\n0.438232 0.159908 0.973017 O\n0.061104 0.159644 0.026647 O\n0.221315 0.151188 0.824415 O\n0.279352 0.150800 0.175078 O\n0.513547 0.178889 0.772382 O\n0.988156 0.177863 0.228161 O\n0.013035 0.320998 0.728047 O\n0.488853 0.314969 0.272486 O\n0.779905 0.342793 0.324518 O\n0.721884 0.349114 0.675984 O\n0.562500 0.336880 0.473319 O\n0.938834 0.340659 0.526826 O\n0.841233 0.354298 0.918885 O\n0.658315 0.356398 0.080807 O\n0.094194 0.425404 0.340665 O\n0.401723 0.423784 0.661154 O\n0.141707 0.439743 0.922801 O\n0.358014 0.439386 0.077472 O\n0.641784 0.560804 0.922467 O\n0.859349 0.560798 0.076354 O\n0.597018 0.568134 0.342324 O\n0.901189 0.574724 0.658782 O\n0.341645 0.645967 0.919774 O\n0.158528 0.645598 0.081169 O\n0.056720 0.659497 0.472830 O\n0.437961 0.659778 0.528667 O\n0.220587 0.650293 0.676230 O\n0.272557 0.651698 0.326057 O\n0.511938 0.676489 0.729527 O\n0.980705 0.678945 0.271459 O\n0.013712 0.820241 0.772569 O\n0.492195 0.823251 0.224511 O\n0.722221 0.847489 0.823002 O\n0.779274 0.850060 0.172419 O\n0.564375 0.842344 0.022195 O\n0.939631 0.840336 0.972684 O\n0.656940 0.858648 0.423237 O\n0.843084 0.856599 0.583320 O\n0.098667 0.925380 0.158576 O\n0.401848 0.925704 0.840038 O\n0.139262 0.942228 0.578690 O\n0.353379 0.938095 0.426540 O\n",
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"formula_full": "Ti1 Mn7 P12 O48",
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{
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"structure_string": "Na10 Li2 V12 O36\n1.0\n10.346801 0.000000 0.000000\n-0.076433 11.188200 0.000000\n-2.830931 -1.802817 7.369206\nNa Li V O\n10 2 12 36\ndirect\n0.139496 0.054840 0.944698 Na\n0.442599 0.153721 0.846371 Na\n0.890924 0.179904 0.820519 Na\n0.472769 0.387861 0.612604 Na\n0.223028 0.513086 0.487576 Na\n0.526172 0.611852 0.388092 Na\n0.777285 0.486699 0.513602 Na\n0.109220 0.820000 0.179564 Na\n0.807666 0.722336 0.277697 Na\n0.557320 0.846404 0.152531 Na\n0.189829 0.280067 0.719902 Li\n0.856343 0.946944 0.053215 Li\n0.357607 0.737319 0.841013 V\n0.021610 0.823166 0.598736 V\n0.689049 0.489596 0.931775 V\n0.648247 0.847874 0.739084 V\n0.975629 0.592067 0.824951 V\n0.306716 0.928570 0.492967 V\n0.024376 0.403559 0.174930 V\n0.692101 0.073471 0.509050 V\n0.354495 0.153369 0.264165 V\n0.980591 0.180018 0.403083 V\n0.311599 0.511801 0.066250 V\n0.643642 0.256383 0.156800 V\n0.008863 0.786783 0.963639 O\n0.271782 0.876749 0.830380 O\n0.515819 0.861334 0.841518 O\n0.774831 0.880538 0.840575 O\n0.064936 0.453606 0.831385 O\n0.285243 0.313066 0.931638 O\n0.658882 0.301606 0.995776 O\n0.560129 0.457364 0.835588 O\n0.315138 0.538695 0.706418 O\n0.817741 0.467640 0.823315 O\n0.149479 0.801510 0.489661 O\n0.394471 0.791569 0.504484 O\n0.623698 0.646765 0.607555 O\n0.050203 0.028830 0.726197 O\n0.325024 0.966641 0.328909 O\n0.991928 0.635772 0.663286 O\n0.892758 0.790708 0.502224 O\n0.652679 0.879197 0.370888 O\n0.340741 0.123675 0.631263 O\n0.106783 0.210334 0.504482 O\n0.676174 0.033642 0.672867 O\n0.009782 0.368673 0.340440 O\n0.954225 0.981684 0.267910 O\n0.378688 0.355168 0.394855 O\n0.605546 0.211959 0.498119 O\n0.849822 0.196101 0.508359 O\n0.182260 0.526811 0.174003 O\n0.681877 0.450620 0.295231 O\n0.439910 0.541138 0.162874 O\n0.341733 0.702656 0.006077 O\n0.717105 0.695045 0.059518 O\n0.938860 0.543216 0.163804 O\n0.226100 0.122508 0.167554 O\n0.484965 0.135832 0.157581 O\n0.731718 0.116370 0.162411 O\n0.981797 0.205291 0.040038 O\n",
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{
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"structure_string": "Ca8 Cr8 H16 O40\n1.0\n8.027437 0.000000 0.000000\n0.000000 8.299024 0.000000\n0.000000 0.000000 12.805394\nCa Cr H O\n8 8 16 40\ndirect\n0.265047 0.097773 0.330608 Ca\n0.765047 0.402227 0.669392 Ca\n0.734953 0.597773 0.169392 Ca\n0.234953 0.902227 0.830608 Ca\n0.734953 0.902227 0.669392 Ca\n0.234953 0.597773 0.330608 Ca\n0.265047 0.402227 0.830608 Ca\n0.765047 0.097773 0.169392 Ca\n0.129120 0.380393 0.123427 Cr\n0.629120 0.119607 0.876573 Cr\n0.870880 0.880393 0.376573 Cr\n0.370880 0.619607 0.623427 Cr\n0.870880 0.619607 0.876573 Cr\n0.370880 0.880393 0.123427 Cr\n0.129120 0.119607 0.623427 Cr\n0.629120 0.380393 0.376573 Cr\n0.567910 0.339913 0.034726 H\n0.067910 0.160087 0.965274 H\n0.432090 0.839913 0.465274 H\n0.932090 0.660087 0.534726 H\n0.432090 0.660087 0.965274 H\n0.932090 0.839913 0.034726 H\n0.567910 0.160087 0.534726 H\n0.067910 0.339913 0.465274 H\n0.479474 0.336624 0.144458 H\n0.979474 0.163376 0.855542 H\n0.520526 0.836624 0.355542 H\n0.020526 0.663376 0.644458 H\n0.520526 0.663376 0.855542 H\n0.020526 0.836624 0.144458 H\n0.479474 0.163376 0.644458 H\n0.979474 0.336624 0.355542 H\n0.494301 0.776298 0.600148 O\n0.707422 0.055677 0.987328 O\n0.792578 0.944323 0.487328 O\n0.292578 0.555677 0.512672 O\n0.792578 0.555677 0.987328 O\n0.292578 0.944323 0.012672 O\n0.207422 0.055677 0.512672 O\n0.707422 0.444323 0.487328 O\n0.005699 0.223702 0.100148 O\n0.505699 0.276298 0.899852 O\n0.994301 0.723702 0.399852 O\n0.207422 0.444323 0.012672 O\n0.994301 0.776298 0.899852 O\n0.494301 0.723702 0.100148 O\n0.005699 0.276298 0.600148 O\n0.505699 0.223702 0.399852 O\n0.284294 0.326613 0.204159 O\n0.784294 0.173387 0.795841 O\n0.715706 0.826613 0.295841 O\n0.215706 0.673387 0.704159 O\n0.715706 0.673387 0.795841 O\n0.215706 0.826613 0.204159 O\n0.284294 0.173387 0.704159 O\n0.784294 0.326613 0.295841 O\n0.026273 0.527101 0.185338 O\n0.526273 0.972899 0.814662 O\n0.973727 0.027101 0.314662 O\n0.473727 0.472899 0.685338 O\n0.973727 0.472899 0.814662 O\n0.473727 0.027101 0.185338 O\n0.026273 0.972899 0.685338 O\n0.526273 0.527101 0.314662 O\n0.091008 0.347550 0.389435 O\n0.591008 0.152450 0.610565 O\n0.908992 0.847550 0.110565 O\n0.408992 0.652450 0.889435 O\n0.908992 0.652450 0.610565 O\n0.408992 0.847550 0.389435 O\n0.591008 0.347550 0.110565 O\n0.091008 0.152450 0.889435 O\n",
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{
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"volume_molar": 7.555965802574115,
"formula_full": "Ge4 H24 C8 S8 O24",
"formula_reduced": "GeH6C2(SO3)2",
"formula_anonymous": "AB2C2D6E6",
"energy": -393.07047071,
"energy_per_atom": -5.78044809867647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.58247071,
"band_gap": 5.131,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.188795,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.462000Z",
"spacegroup": 92
},
{
"id": "mp-1206771",
"created_at": "2022-09-04T14:39:42.728825Z",
"structure_string": "Pr2 Mn1 P2 O1\n1.0\n7.726121 0.000000 0.000000\n0.000000 7.726121 0.000000\n0.000000 0.000000 14.293597\nPr Mn P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.655360 Pr\n0.500000 0.500000 0.344640 Pr\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.164685 P\n0.500000 0.500000 0.835315 P\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Pr",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Pr",
"density": 0.807084246636637,
"density_atomic": 0.007032127013311429,
"volume": 853.2269096736067,
"volume_molar": 85.63754250457109,
"formula_full": "Pr2 Mn1 P2 O1",
"formula_reduced": "Pr2MnP2O",
"formula_anonymous": "ABC2D2",
"energy": -32.72696121,
"energy_per_atom": -5.454493535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.37196121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9146621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.269000Z",
"spacegroup": 123
}
]
}