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{
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{
"id": "mp-1179965",
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"structure_string": "Pd4 S4 N12 O12\n1.0\n7.259733 0.000000 0.000000\n0.000000 8.449026 0.000000\n0.000000 7.269761 12.940879\nPd S N O\n4 4 12 12\ndirect\n0.181746 0.039022 0.007097 Pd\n0.318254 0.039022 0.507097 Pd\n0.818254 0.960978 0.992903 Pd\n0.681746 0.960978 0.492903 Pd\n0.200318 0.343563 0.679359 S\n0.299682 0.343563 0.179359 S\n0.799682 0.656437 0.320641 S\n0.700318 0.656437 0.820641 S\n0.283763 0.922772 0.130454 N\n0.216237 0.922772 0.630454 N\n0.716237 0.077228 0.869546 N\n0.783763 0.077228 0.369546 N\n0.213489 0.276149 0.912392 N\n0.286511 0.276149 0.412392 N\n0.786511 0.723851 0.087608 N\n0.713489 0.723851 0.587608 N\n0.224464 0.931060 0.921948 N\n0.275536 0.931060 0.421948 N\n0.775536 0.068940 0.078052 N\n0.724464 0.068940 0.578052 N\n0.154768 0.520043 0.664677 O\n0.345232 0.520043 0.164677 O\n0.845232 0.479957 0.335323 O\n0.654768 0.479957 0.835323 O\n0.058106 0.211837 0.699993 O\n0.441894 0.211837 0.199993 O\n0.941894 0.788163 0.300007 O\n0.558106 0.788163 0.800007 O\n0.388386 0.299707 0.670365 O\n0.111614 0.299707 0.170365 O\n0.611614 0.700293 0.329635 O\n0.888386 0.700293 0.829635 O\n",
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"formula_full": "Pd4 S4 N12 O12",
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"spacegroup": 14
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{
"id": "mp-22777",
"created_at": "2022-09-04T14:45:26.506469Z",
"structure_string": "Na1 N3\n1.0\n2.061246 3.533546 0.000000\n-2.061246 3.533546 0.000000\n0.000000 2.806996 3.875737\nNa N\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.496555 0.496555 0.623799 N\n0.000000 0.000000 0.500000 N\n0.503445 0.503445 0.376201 N\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.912068823523075,
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"formula_full": "Na1 N3",
"formula_reduced": "NaN3",
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"energy": -22.96633406,
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"updated_at": "2021-11-28T01:37:00.193000Z",
"spacegroup": 12
},
{
"id": "mp-1194435",
"created_at": "2022-09-04T14:40:28.237062Z",
"structure_string": "Ni4 H24 C8 N8 O16\n1.0\n-0.000304 -6.745163 -0.000240\n10.382247 0.000476 0.239019\n-0.039332 0.000319 8.966882\nNi H C N O\n4 24 8 8 16\ndirect\n0.238513 0.999803 0.750031 Ni\n0.261958 0.500033 0.750048 Ni\n0.738138 0.500173 0.250297 Ni\n0.761681 0.999987 0.249700 Ni\n0.364654 0.793534 0.890526 H\n0.864659 0.293600 0.390519 H\n0.864519 0.706360 0.109533 H\n0.364532 0.206250 0.609501 H\n0.635253 0.206491 0.109476 H\n0.135375 0.706356 0.609468 H\n0.135432 0.293613 0.890539 H\n0.635383 0.793734 0.390437 H\n0.001610 0.309692 0.243432 H\n0.501854 0.809399 0.743528 H\n0.001678 0.690470 0.256559 H\n0.501752 0.190356 0.756481 H\n0.998288 0.690412 0.756510 H\n0.498196 0.190477 0.256517 H\n0.998311 0.309571 0.743527 H\n0.498277 0.809657 0.243392 H\n0.056056 0.390515 0.394039 H\n0.556106 0.890416 0.894042 H\n0.055920 0.609471 0.106039 H\n0.556162 0.109550 0.605856 H\n0.943995 0.609429 0.605998 H\n0.443855 0.109573 0.105945 H\n0.943974 0.390442 0.894106 H\n0.443921 0.890566 0.393946 H\n0.941519 0.941307 0.970205 C\n0.441455 0.441301 0.470358 C\n0.441481 0.558696 0.029787 C\n0.941564 0.058696 0.529684 C\n0.058535 0.058702 0.029616 C\n0.558439 0.558702 0.529800 C\n0.558468 0.441307 0.970342 C\n0.058476 0.941305 0.470193 C\n0.940450 0.361391 0.328250 N\n0.440609 0.861202 0.828217 N\n0.940416 0.638677 0.171859 N\n0.440589 0.138572 0.671735 N\n0.059535 0.638633 0.671800 N\n0.559410 0.138737 0.171755 N\n0.059547 0.361347 0.828267 N\n0.559479 0.861429 0.328129 N\n0.501997 0.390950 0.351594 O\n0.002079 0.890864 0.851531 O\n0.501944 0.609055 0.148563 O\n0.002169 0.108984 0.648486 O\n0.497993 0.609061 0.648541 O\n0.997920 0.109148 0.148299 O\n0.497956 0.390946 0.851573 O\n0.997954 0.891013 0.351393 O\n0.791763 0.904283 0.046349 O\n0.291835 0.404214 0.546556 O\n0.291853 0.595800 0.953570 O\n0.791962 0.095836 0.453482 O\n0.208269 0.095693 0.953471 O\n0.708100 0.595838 0.453619 O\n0.708075 0.404246 0.046596 O\n0.208106 0.904134 0.546388 O\n",
"nsites": 60,
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"elements": [
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"H",
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],
"chemical_system": "C-H-N-Ni-O",
"density": 1.9119414924413038,
"density_atomic": 0.09553931813499533,
"volume": 628.0136929093536,
"volume_molar": 6.303311429845903,
"formula_full": "Ni4 H24 C8 N8 O16",
"formula_reduced": "NiH6C2(NO2)2",
"formula_anonymous": "AB2C2D4E6",
"energy": -383.55252642,
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"updated_at": "2021-11-28T01:34:59.529000Z",
"spacegroup": 15
},
{
"id": "mp-1213590",
"created_at": "2022-09-04T14:39:58.021632Z",
"structure_string": "Cu3 H30 Cl9 O54\n1.0\n5.158155 -8.934187 0.000000\n5.158155 8.934187 0.000000\n0.000000 0.000000 13.231060\nCu H Cl O\n3 30 9 54\ndirect\n0.696013 0.000000 0.833333 Cu\n0.000000 0.696013 0.166667 Cu\n0.303987 0.303987 0.500000 Cu\n0.326630 0.096563 0.598585 H\n0.903437 0.230067 0.931918 H\n0.096563 0.326630 0.401415 H\n0.769933 0.673370 0.265252 H\n0.230067 0.903437 0.068082 H\n0.673370 0.769933 0.734748 H\n0.264851 0.373665 0.685478 H\n0.626335 0.891186 0.018811 H\n0.373665 0.264851 0.314522 H\n0.108814 0.735149 0.352144 H\n0.891186 0.626335 0.981189 H\n0.735149 0.108814 0.647856 H\n0.437620 0.253781 0.646696 H\n0.746219 0.183838 0.980029 H\n0.253781 0.437620 0.353304 H\n0.816162 0.562380 0.313363 H\n0.183838 0.746219 0.019971 H\n0.562380 0.816162 0.686637 H\n0.471848 0.088387 0.830707 H\n0.911613 0.383461 0.164040 H\n0.088387 0.471848 0.169293 H\n0.616539 0.528152 0.497374 H\n0.383461 0.911613 0.835960 H\n0.528152 0.616539 0.502626 H\n0.149238 0.382090 0.611170 H\n0.617910 0.767148 0.944503 H\n0.382090 0.149238 0.388830 H\n0.232852 0.850762 0.277837 H\n0.767148 0.617910 0.055497 H\n0.850762 0.232852 0.722163 H\n0.175113 0.544555 0.854915 Cl\n0.455445 0.630558 0.188249 Cl\n0.544555 0.175113 0.145085 Cl\n0.369442 0.824887 0.521582 Cl\n0.630558 0.455445 0.811751 Cl\n0.824887 0.369442 0.478418 Cl\n0.083596 0.000000 0.833333 Cl\n0.000000 0.083596 0.166667 Cl\n0.916404 0.916404 0.500000 Cl\n0.067113 0.456767 0.775975 O\n0.543233 0.610346 0.109308 O\n0.456767 0.067113 0.224025 O\n0.389654 0.932887 0.442641 O\n0.610346 0.543233 0.890692 O\n0.932887 0.389654 0.557359 O\n0.069359 0.132541 0.821554 O\n0.867459 0.936818 0.154887 O\n0.132541 0.069359 0.178446 O\n0.063182 0.930641 0.488221 O\n0.936818 0.867459 0.845113 O\n0.930641 0.063182 0.511779 O\n0.388755 0.203665 0.583175 O\n0.796335 0.185090 0.916509 O\n0.203665 0.388755 0.416825 O\n0.814910 0.611245 0.249842 O\n0.185090 0.796335 0.083491 O\n0.611245 0.814910 0.750158 O\n0.237648 0.681438 0.498803 O\n0.318562 0.556210 0.832137 O\n0.681438 0.237648 0.501197 O\n0.443790 0.762352 0.165470 O\n0.556210 0.318562 0.167863 O\n0.762352 0.443790 0.834530 O\n0.120083 0.473992 0.953414 O\n0.526008 0.646092 0.286748 O\n0.473992 0.120083 0.046586 O\n0.353908 0.879917 0.620081 O\n0.646092 0.526008 0.713252 O\n0.879917 0.353908 0.379919 O\n0.176511 0.018858 0.922321 O\n0.981142 0.157653 0.255654 O\n0.018858 0.176511 0.077679 O\n0.842347 0.823489 0.588987 O\n0.157653 0.981142 0.744346 O\n0.823489 0.842347 0.411013 O\n0.674826 0.000000 0.333333 O\n0.000000 0.674826 0.666667 O\n0.325174 0.325174 0.000000 O\n0.496472 0.304057 0.807537 O\n0.695943 0.192416 0.140870 O\n0.304057 0.496472 0.192463 O\n0.807584 0.503528 0.474204 O\n0.192416 0.695943 0.859130 O\n0.503528 0.807584 0.525796 O\n0.213549 0.338334 0.620705 O\n0.661666 0.875214 0.954038 O\n0.338334 0.213549 0.379295 O\n0.124786 0.786451 0.287372 O\n0.875214 0.661666 0.045962 O\n0.786451 0.124786 0.712628 O\n0.483442 0.000000 0.833333 O\n0.000000 0.483442 0.166667 O\n0.516558 0.516558 0.500000 O\n",
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"elements": [
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"volume": 1219.4782567015543,
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"formula_full": "Cu3 H30 Cl9 O54",
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"energy": -464.90363022,
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{
"id": "mp-28810",
"created_at": "2022-09-04T14:44:59.170298Z",
"structure_string": "Na4 C2 S6\n1.0\n3.197539 5.082141 0.000000\n-3.197539 5.082141 0.000000\n0.000000 2.554256 8.241929\nNa C S\n4 2 6\ndirect\n0.833080 0.431216 0.391057 Na\n0.568784 0.166920 0.108943 Na\n0.431216 0.833080 0.891057 Na\n0.166920 0.568784 0.608943 Na\n0.088674 0.911326 0.250000 C\n0.911326 0.088674 0.750000 C\n0.358545 0.641455 0.250000 S\n0.641455 0.358545 0.750000 S\n0.821660 0.917220 0.385390 S\n0.082780 0.178340 0.114610 S\n0.178340 0.082780 0.614610 S\n0.917220 0.821660 0.885390 S\n",
"nsites": 12,
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{
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"updated_at": "2021-11-28T01:37:10.157000Z",
"spacegroup": 72
},
{
"id": "mp-1202351",
"created_at": "2022-09-04T14:44:11.945136Z",
"structure_string": "Pr2 N6 O30\n1.0\n-6.740357 0.000000 0.000000\n2.571536 8.600544 0.000000\n-0.610031 -4.024431 -12.681788\nPr N O\n2 6 30\ndirect\n0.091363 0.913710 0.267193 Pr\n0.908637 0.086290 0.732807 Pr\n0.756569 0.677015 0.331211 N\n0.243431 0.322985 0.668789 N\n0.045461 0.239555 0.324733 N\n0.954539 0.760445 0.675267 N\n0.076792 0.978803 0.999353 N\n0.923208 0.021197 0.000647 N\n0.768378 0.831769 0.355669 O\n0.231622 0.168231 0.644331 O\n0.906126 0.635531 0.274929 O\n0.093874 0.364469 0.725071 O\n0.616301 0.579854 0.358666 O\n0.383699 0.420146 0.641334 O\n0.038717 0.146673 0.226428 O\n0.961283 0.853327 0.773572 O\n0.079219 0.174653 0.394816 O\n0.920781 0.825347 0.605184 O\n0.021891 0.374441 0.346796 O\n0.978109 0.625559 0.653204 O\n0.776031 0.751470 0.094051 O\n0.223969 0.248530 0.905949 O\n0.866860 0.649586 0.046284 O\n0.133140 0.350414 0.953716 O\n0.474817 0.581278 0.867888 O\n0.525183 0.418722 0.132112 O\n0.461701 0.996581 0.271673 O\n0.538299 0.003419 0.728327 O\n0.286058 0.874189 0.438995 O\n0.713942 0.125811 0.561005 O\n0.196580 0.948325 0.051050 O\n0.803420 0.051675 0.948950 O\n0.403041 0.842215 0.208653 O\n0.596959 0.157785 0.791347 O\n0.615733 0.320035 0.138328 O\n0.384267 0.679965 0.861672 O\n0.345160 0.793486 0.485171 O\n0.654840 0.206514 0.514829 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Pr",
"N",
"O"
],
"chemical_system": "N-O-Pr",
"density": 1.9104985956987697,
"density_atomic": 0.05168854251840804,
"volume": 735.1725962570315,
"volume_molar": 11.650823309353928,
"formula_full": "Pr2 N6 O30",
"formula_reduced": "Pr(NO5)3",
"formula_anonymous": "AB3C15",
"energy": -230.05507204,
"energy_per_atom": -6.0540808431578945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.22507204,
"band_gap": 0.3634999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.870000Z",
"spacegroup": 2
}
]
}