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{
"id": "mp-1245106",
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"structure_string": "Ga50 N50\n1.0\n13.065670 0.382969 -0.419390\n0.357163 15.257862 0.073059\n-0.444521 0.060005 12.365285\nGa N\n50 50\ndirect\n0.819108 0.572695 0.329793 Ga\n0.142659 0.905063 0.619005 Ga\n0.203424 0.746857 0.363621 Ga\n0.064351 0.643047 0.994680 Ga\n0.926091 0.030527 0.649228 Ga\n0.623887 0.732197 0.074119 Ga\n0.102504 0.900309 0.413867 Ga\n0.004060 0.872610 0.759097 Ga\n0.336640 0.063701 0.318770 Ga\n0.999176 0.661068 0.184784 Ga\n0.854448 0.519182 0.543483 Ga\n0.192838 0.966765 0.811526 Ga\n0.687394 0.906278 0.013441 Ga\n0.801516 0.897687 0.694944 Ga\n0.906041 0.742975 0.365408 Ga\n0.523458 0.646539 0.567862 Ga\n0.243222 0.619689 0.503424 Ga\n0.506657 0.290057 0.583254 Ga\n0.748621 0.054658 0.772641 Ga\n0.376044 0.777181 0.174142 Ga\n0.037674 0.754340 0.541619 Ga\n0.467865 0.630788 0.881417 Ga\n0.764829 0.650708 0.968066 Ga\n0.569863 0.792385 0.253529 Ga\n0.743154 0.639426 0.633398 Ga\n0.226063 0.588187 0.252367 Ga\n0.892555 0.733101 0.690989 Ga\n0.949850 0.047725 0.238182 Ga\n0.423068 0.191290 0.427794 Ga\n0.137805 0.107058 0.284185 Ga\n0.485689 0.481350 0.030043 Ga\n0.046038 0.378862 0.606257 Ga\n0.257957 0.601367 0.031432 Ga\n0.720001 0.786114 0.810753 Ga\n0.939088 0.763100 0.903720 Ga\n0.132887 0.867937 0.975216 Ga\n0.594575 0.956008 0.820644 Ga\n0.004635 0.882012 0.219769 Ga\n0.708792 0.720450 0.393857 Ga\n0.490396 0.886468 0.042574 Ga\n0.446348 0.931864 0.243053 Ga\n0.242796 0.462832 0.416538 Ga\n0.536519 0.783277 0.869775 Ga\n0.393967 0.918153 0.849383 Ga\n0.234690 0.267493 0.357553 Ga\n0.642868 0.601787 0.802940 Ga\n0.238476 0.906562 0.254377 Ga\n0.055690 0.558019 0.433794 Ga\n0.833182 0.794288 0.075303 Ga\n0.182659 0.745571 0.140970 Ga\n0.943830 0.241004 0.447453 N\n0.923487 0.777763 0.208121 N\n0.142268 0.161501 0.572177 N\n0.342861 0.115963 0.117023 N\n0.744304 0.320041 0.183206 N\n0.402098 0.851145 0.499295 N\n0.160803 0.581270 0.763428 N\n0.317620 0.333694 0.696021 N\n0.950520 0.231323 0.068626 N\n0.675658 0.374590 0.854591 N\n0.374279 0.828354 0.577623 N\n0.989048 0.480797 0.528253 N\n0.530640 0.365061 0.366071 N\n0.185136 0.186086 0.502178 N\n0.711210 0.388017 0.193354 N\n0.388755 0.125300 0.584810 N\n0.130140 0.876219 0.136713 N\n0.571795 0.952685 0.561456 N\n0.025199 0.415068 0.151514 N\n0.535103 0.216619 0.926545 N\n0.268686 0.284680 0.731486 N\n0.163428 0.508956 0.750117 N\n0.821306 0.998956 0.392590 N\n0.550718 0.412544 0.432176 N\n0.384584 0.571661 0.972632 N\n0.915683 0.477578 0.879171 N\n0.591476 0.122268 0.183543 N\n0.906720 0.450964 0.795477 N\n0.959050 0.247709 0.360154 N\n0.740622 0.294648 0.539997 N\n0.726841 0.230657 0.499740 N\n0.341975 0.327718 0.064717 N\n0.931796 0.232198 0.979502 N\n0.122552 0.304119 0.904434 N\n0.955004 0.035364 0.947463 N\n0.640560 0.144378 0.254122 N\n0.899738 0.022079 0.010028 N\n0.516435 0.597075 0.295690 N\n0.330466 0.097485 0.030005 N\n0.129782 0.374075 0.927109 N\n0.967862 0.416223 0.214207 N\n0.729066 0.340432 0.917156 N\n0.455565 0.211672 0.889856 N\n0.757998 0.952416 0.390190 N\n0.286537 0.331182 0.129323 N\n0.649666 0.683968 0.518158 N\n0.571034 0.000489 0.492519 N\n0.465675 0.548140 0.255793 N\n0.957739 0.615532 0.323269 N\n0.390726 0.098478 0.670515 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
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"chemical_system": "Ga-N",
"density": 2.8254191720109962,
"density_atomic": 0.04064285902310152,
"volume": 2460.456828176377,
"volume_molar": 14.817217353181276,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -561.4414965999999,
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"spacegroup": 1
},
{
"id": "mp-1204847",
"created_at": "2022-09-04T14:41:00.676857Z",
"structure_string": "Na12 H24 S12 N12 O36\n1.0\n5.638543 0.000000 0.000000\n0.000000 12.816875 0.000000\n0.000000 0.000000 15.939889\nNa H S N O\n12 24 12 12 36\ndirect\n0.953943 0.536215 0.725633 Na\n0.546057 0.463785 0.225633 Na\n0.453943 0.963785 0.274367 Na\n0.046057 0.036215 0.774367 Na\n0.954041 0.780887 0.228609 Na\n0.545959 0.219113 0.728609 Na\n0.454041 0.719113 0.771391 Na\n0.045959 0.280887 0.271391 Na\n0.997729 0.786139 0.631969 Na\n0.502271 0.213861 0.131969 Na\n0.497729 0.713861 0.368031 Na\n0.002271 0.286139 0.868031 Na\n0.160239 0.996499 0.481907 H\n0.339761 0.003501 0.981907 H\n0.660239 0.503501 0.518093 H\n0.839761 0.496499 0.018093 H\n0.009129 0.047389 0.400611 H\n0.490871 0.952611 0.900611 H\n0.509129 0.452611 0.599389 H\n0.990871 0.547389 0.099389 H\n0.423660 0.248483 0.492432 H\n0.076340 0.751517 0.992432 H\n0.923660 0.251517 0.507568 H\n0.576340 0.748483 0.007568 H\n0.502205 0.355300 0.440779 H\n0.997795 0.644700 0.940779 H\n0.002205 0.144700 0.559221 H\n0.497795 0.855300 0.059221 H\n0.984663 0.123629 0.029207 H\n0.515337 0.876371 0.529207 H\n0.484663 0.376371 0.970793 H\n0.015337 0.623629 0.470793 H\n0.901687 0.999973 0.021371 H\n0.598313 0.000027 0.521371 H\n0.401687 0.500027 0.978629 H\n0.098313 0.499973 0.478629 H\n0.981456 0.873288 0.410868 S\n0.518544 0.126712 0.910868 S\n0.481456 0.626712 0.589132 S\n0.018544 0.373288 0.089132 S\n0.542194 0.214439 0.359932 S\n0.957806 0.785561 0.859932 S\n0.042194 0.285561 0.640068 S\n0.457806 0.714439 0.140068 S\n0.988286 0.046259 0.153402 S\n0.511714 0.953741 0.653402 S\n0.488286 0.453741 0.846598 S\n0.011714 0.546259 0.346598 S\n0.003937 0.993728 0.448369 N\n0.496063 0.006272 0.948369 N\n0.503937 0.506272 0.551631 N\n0.996063 0.493728 0.051631 N\n0.415868 0.285551 0.435408 N\n0.084132 0.714449 0.935408 N\n0.915868 0.214449 0.564592 N\n0.584132 0.785551 0.064592 N\n0.022462 0.049186 0.048910 N\n0.477538 0.950814 0.548910 N\n0.522462 0.450814 0.951090 N\n0.977538 0.549186 0.451090 N\n0.760218 0.872564 0.361470 O\n0.739782 0.127436 0.861470 O\n0.260218 0.627436 0.638530 O\n0.239782 0.372564 0.138530 O\n0.187649 0.849040 0.356388 O\n0.312351 0.150960 0.856388 O\n0.687649 0.650960 0.643612 O\n0.812351 0.349040 0.143612 O\n0.975416 0.807131 0.485505 O\n0.524584 0.192869 0.985505 O\n0.475416 0.692869 0.514495 O\n0.024584 0.307131 0.014495 O\n0.481653 0.272678 0.282806 O\n0.018347 0.727322 0.782806 O\n0.981653 0.227322 0.717194 O\n0.518347 0.772678 0.217194 O\n0.426033 0.112485 0.365977 O\n0.073967 0.887515 0.865977 O\n0.926033 0.387515 0.634023 O\n0.573967 0.612485 0.134023 O\n0.800558 0.209701 0.373151 O\n0.699442 0.790299 0.873151 O\n0.300558 0.290299 0.626849 O\n0.199442 0.709701 0.126849 O\n0.734409 0.059952 0.173659 O\n0.765591 0.940048 0.673659 O\n0.234409 0.440048 0.826341 O\n0.265591 0.559952 0.326341 O\n0.135976 0.133319 0.182772 O\n0.364024 0.866681 0.682772 O\n0.635976 0.366681 0.817228 O\n0.864024 0.633319 0.317228 O\n0.080114 0.944597 0.179903 O\n0.419886 0.055403 0.679903 O\n0.580114 0.555403 0.820097 O\n0.919886 0.444597 0.320097 O\n",
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"elements": [
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"volume": 1151.9518811576224,
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"formula_full": "Na12 H24 S12 N12 O36",
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"updated_at": "2021-11-28T01:35:10.787000Z",
"spacegroup": 19
},
{
"id": "mp-5032",
"created_at": "2022-09-04T14:43:22.154473Z",
"structure_string": "La12 Ru12 O44\n1.0\n9.543532 0.000000 0.000000\n0.000000 9.543532 0.000000\n0.000000 0.000000 9.543532\nLa Ru O\n12 12 44\ndirect\n0.636118 0.363882 0.636118 La\n0.363882 0.636118 0.636118 La\n0.636118 0.636118 0.363882 La\n0.363882 0.363882 0.363882 La\n0.863882 0.136118 0.863882 La\n0.136118 0.863882 0.863882 La\n0.863882 0.863882 0.136118 La\n0.136118 0.136118 0.136118 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.750000 0.750000 0.750000 La\n0.661286 0.000000 0.500000 Ru\n0.000000 0.500000 0.661286 Ru\n0.500000 0.661286 0.000000 Ru\n0.000000 0.500000 0.338714 Ru\n0.500000 0.338714 0.000000 Ru\n0.338714 0.000000 0.500000 Ru\n0.838714 0.500000 0.000000 Ru\n0.500000 0.000000 0.838714 Ru\n0.000000 0.838714 0.500000 Ru\n0.500000 0.000000 0.161286 Ru\n0.000000 0.161286 0.500000 Ru\n0.161286 0.500000 0.000000 Ru\n0.830302 0.502735 0.212110 O\n0.830302 0.497265 0.787890 O\n0.169698 0.502735 0.787890 O\n0.497265 0.787890 0.830302 O\n0.787890 0.169698 0.502735 O\n0.787890 0.830302 0.497265 O\n0.502735 0.212110 0.830302 O\n0.212110 0.830302 0.502735 O\n0.502735 0.787890 0.169698 O\n0.497265 0.212110 0.169698 O\n0.212110 0.169698 0.497265 O\n0.169698 0.497265 0.212110 O\n0.669698 0.997265 0.287890 O\n0.669698 0.002735 0.712110 O\n0.330302 0.997265 0.712110 O\n0.002735 0.712110 0.669698 O\n0.394991 0.605009 0.394991 O\n0.712110 0.330302 0.997265 O\n0.997265 0.287890 0.669698 O\n0.287890 0.669698 0.997265 O\n0.997265 0.712110 0.330302 O\n0.002735 0.287890 0.330302 O\n0.287890 0.330302 0.002735 O\n0.330302 0.002735 0.287890 O\n0.373607 0.000000 0.000000 O\n0.000000 0.373607 0.000000 O\n0.000000 0.000000 0.373607 O\n0.000000 0.626393 0.000000 O\n0.000000 0.000000 0.626393 O\n0.626393 0.000000 0.000000 O\n0.126393 0.500000 0.500000 O\n0.500000 0.126393 0.500000 O\n0.500000 0.500000 0.126393 O\n0.500000 0.873607 0.500000 O\n0.500000 0.500000 0.873607 O\n0.873607 0.500000 0.500000 O\n0.894991 0.894991 0.894991 O\n0.105009 0.105009 0.894991 O\n0.894991 0.105009 0.105009 O\n0.105009 0.894991 0.105009 O\n0.605009 0.605009 0.605009 O\n0.394991 0.394991 0.605009 O\n0.605009 0.394991 0.394991 O\n0.712110 0.669698 0.002735 O\n",
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"spacegroup": 201
},
{
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"structure_string": "Co4 P8 H40 N8 O32\n1.0\n10.541808 0.000000 0.000000\n0.000000 6.475616 0.000000\n0.000000 3.063853 12.380844\nCo P H N O\n4 8 40 8 32\ndirect\n0.698694 0.952987 0.652172 Co\n0.198694 0.047013 0.847828 Co\n0.301306 0.047013 0.347828 Co\n0.801306 0.952987 0.152172 Co\n0.969162 0.728870 0.606883 P\n0.469162 0.271130 0.893117 P\n0.030838 0.271130 0.393117 P\n0.530838 0.728870 0.106883 P\n0.689572 0.961579 0.917549 P\n0.189572 0.038421 0.582451 P\n0.310428 0.038421 0.082451 P\n0.810428 0.961579 0.417549 P\n0.544879 0.694555 0.929631 H\n0.044879 0.305445 0.570369 H\n0.455121 0.305445 0.070369 H\n0.955121 0.694555 0.429631 H\n0.188916 0.680482 0.613800 H\n0.688916 0.319518 0.886200 H\n0.811084 0.319518 0.386200 H\n0.311084 0.680482 0.113800 H\n0.948621 0.956275 0.905201 H\n0.448621 0.043725 0.594799 H\n0.051379 0.043725 0.094799 H\n0.551379 0.956275 0.405201 H\n0.967032 0.923859 0.786776 H\n0.467032 0.076141 0.713224 H\n0.032968 0.076141 0.213224 H\n0.532968 0.923859 0.286776 H\n0.830876 0.345493 0.636846 H\n0.330876 0.654507 0.863154 H\n0.169124 0.654507 0.363154 H\n0.669124 0.345493 0.136846 H\n0.723211 0.359503 0.547689 H\n0.223211 0.640497 0.952311 H\n0.276789 0.640497 0.452311 H\n0.776789 0.359503 0.047689 H\n0.561545 0.601472 0.738976 H\n0.061545 0.398528 0.761024 H\n0.438455 0.398528 0.261024 H\n0.938455 0.601472 0.238976 H\n0.659536 0.521423 0.662363 H\n0.159536 0.478577 0.837637 H\n0.340464 0.478577 0.337637 H\n0.840464 0.521423 0.162363 H\n0.918938 0.442961 0.902575 H\n0.418938 0.557039 0.597425 H\n0.081062 0.557039 0.097425 H\n0.581062 0.442961 0.402575 H\n0.815657 0.625312 0.870642 H\n0.315657 0.374688 0.629358 H\n0.184343 0.374688 0.129358 H\n0.684343 0.625312 0.370642 H\n0.581638 0.785928 0.978602 N\n0.081638 0.214072 0.521398 N\n0.418362 0.214072 0.021398 N\n0.918362 0.785928 0.478602 N\n0.121527 0.798101 0.608962 N\n0.621527 0.201899 0.891038 N\n0.878473 0.201899 0.391038 N\n0.378473 0.798101 0.108962 N\n0.891027 0.864851 0.664667 O\n0.391027 0.135149 0.835333 O\n0.108973 0.135149 0.335333 O\n0.608973 0.864851 0.164667 O\n0.968752 0.487417 0.648412 O\n0.468752 0.512583 0.851588 O\n0.031248 0.512583 0.351588 O\n0.531248 0.487417 0.148412 O\n0.804279 0.972246 0.989185 O\n0.304279 0.027754 0.510815 O\n0.195721 0.027754 0.010815 O\n0.695721 0.972246 0.489185 O\n0.722304 0.895023 0.814467 O\n0.222304 0.104977 0.685533 O\n0.277696 0.104977 0.185533 O\n0.777696 0.895023 0.314467 O\n0.013040 0.929690 0.853603 O\n0.513040 0.070310 0.646397 O\n0.986960 0.070310 0.146397 O\n0.486960 0.929690 0.353603 O\n0.743904 0.295115 0.624672 O\n0.243904 0.704885 0.875328 O\n0.256096 0.704885 0.375328 O\n0.756096 0.295115 0.124672 O\n0.608645 0.646265 0.669440 O\n0.108645 0.353735 0.830560 O\n0.391355 0.353735 0.330560 O\n0.891355 0.646265 0.169440 O\n0.830378 0.478060 0.913158 O\n0.330378 0.521940 0.586842 O\n0.169622 0.521940 0.086842 O\n0.669622 0.478060 0.413158 O\n",
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"volume_molar": 5.532348323624078,
"formula_full": "Co4 P8 H40 N8 O32",
"formula_reduced": "CoP2H10(NO4)2",
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"energy": -561.49510455,
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{
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}