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{
"id": "mp-569060",
"created_at": "2022-09-04T14:46:23.220522Z",
"structure_string": "Cs4 P2 Se10\n1.0\n7.614956 0.000000 0.000000\n0.562688 7.751872 0.000000\n0.445940 0.851187 10.408647\nCs P Se\n4 2 10\ndirect\n0.803883 0.140490 0.633823 Cs\n0.196117 0.859510 0.366177 Cs\n0.221350 0.274527 0.967899 Cs\n0.778650 0.725473 0.032101 Cs\n0.250325 0.789274 0.777298 P\n0.749675 0.210726 0.222702 P\n0.976283 0.327879 0.291715 Se\n0.502935 0.598233 0.759090 Se\n0.303600 0.037945 0.674528 Se\n0.023717 0.672121 0.708285 Se\n0.596101 0.602274 0.542120 Se\n0.403899 0.397726 0.457880 Se\n0.271730 0.767748 0.988910 Se\n0.696400 0.962055 0.325472 Se\n0.728270 0.232252 0.011090 Se\n0.497065 0.401767 0.240910 Se\n",
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{
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"structure_string": "Na16 Br4 N12\n1.0\n-6.743227 0.000000 0.000000\n0.000000 0.000000 -8.545892\n0.000000 -12.132497 0.000000\nNa Br N\n16 4 12\ndirect\n0.500000 0.176704 0.500000 Na\n0.000000 0.323296 0.000000 Na\n0.500000 0.823296 0.500000 Na\n0.000000 0.676704 0.000000 Na\n0.302158 0.000000 0.890082 Na\n0.697842 0.000000 0.109918 Na\n0.802158 0.500000 0.609918 Na\n0.197842 0.500000 0.390082 Na\n0.078507 0.243968 0.723363 Na\n0.921493 0.243968 0.276637 Na\n0.578507 0.256032 0.776637 Na\n0.421493 0.256032 0.223363 Na\n0.921493 0.756032 0.276637 Na\n0.078507 0.756032 0.723363 Na\n0.421493 0.743968 0.223363 Na\n0.578507 0.743968 0.776637 Na\n0.316551 0.500000 0.618533 Br\n0.683449 0.500000 0.381467 Br\n0.816551 0.000000 0.881467 Br\n0.183449 0.000000 0.118533 Br\n0.347998 0.000000 0.686726 N\n0.652002 0.000000 0.313274 N\n0.847998 0.500000 0.813274 N\n0.152002 0.500000 0.186726 N\n0.281001 0.271474 0.882399 N\n0.718999 0.271474 0.117601 N\n0.781001 0.228526 0.617601 N\n0.218999 0.228526 0.382399 N\n0.718999 0.728526 0.117601 N\n0.281001 0.728526 0.882399 N\n0.218999 0.771474 0.382399 N\n0.781001 0.771474 0.617601 N\n",
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],
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"volume": 699.1580660828756,
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"formula_full": "Na16 Br4 N12",
"formula_reduced": "Na4BrN3",
"formula_anonymous": "AB3C4",
"energy": -109.88817448,
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"spacegroup": 58
},
{
"id": "mp-19019",
"created_at": "2022-09-04T14:46:20.993116Z",
"structure_string": "Ni2 Mo2 O8\n1.0\n4.657379 0.015858 0.000000\n-0.027268 4.966057 0.000000\n0.000000 0.000000 5.751240\nNi Mo O\n2 2 8\ndirect\n0.500000 0.750000 0.339620 Ni\n0.500000 0.250000 0.660380 Ni\n0.000000 0.250000 0.181094 Mo\n0.000000 0.750000 0.818906 Mo\n0.741298 0.903687 0.622465 O\n0.258702 0.596313 0.622465 O\n0.258702 0.096313 0.377535 O\n0.741298 0.403687 0.377535 O\n0.779847 0.932029 0.109332 O\n0.220153 0.567971 0.109332 O\n0.220153 0.067971 0.890668 O\n0.779847 0.432029 0.890668 O\n",
"nsites": 12,
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"elements": [
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"O"
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"density": 5.458432486604072,
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"volume": 133.02182176322594,
"volume_molar": 6.67563445674815,
"formula_full": "Ni2 Mo2 O8",
"formula_reduced": "NiMoO4",
"formula_anonymous": "ABC4",
"energy": -93.68766138,
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"updated_at": "2021-11-28T01:37:26.243000Z",
"spacegroup": 13
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{
"id": "mp-645346",
"created_at": "2022-09-04T14:46:23.235382Z",
"structure_string": "K12 Cr4 C24 N24\n1.0\n8.543963 0.000000 0.000000\n0.000000 10.618660 0.000000\n0.000000 0.000000 13.715182\nK Cr C N\n12 4 24 24\ndirect\n0.873798 0.267150 0.502064 K\n0.370303 0.000000 0.250000 K\n0.870303 0.500000 0.250000 K\n0.129697 0.500000 0.750000 K\n0.626202 0.767150 0.497936 K\n0.629697 0.000000 0.750000 K\n0.126202 0.267150 0.002064 K\n0.626202 0.232850 0.002064 K\n0.373798 0.767150 0.997936 K\n0.873798 0.732850 0.997936 K\n0.126202 0.732850 0.497936 K\n0.373798 0.232850 0.502064 K\n0.875391 0.000000 0.250000 Cr\n0.624609 0.500000 0.750000 Cr\n0.375391 0.500000 0.250000 Cr\n0.124609 0.000000 0.750000 Cr\n0.955593 0.944125 0.652060 C\n0.203434 0.556226 0.154444 C\n0.796566 0.443774 0.845556 C\n0.544407 0.444125 0.347940 C\n0.455593 0.444125 0.847940 C\n0.624773 0.675449 0.813982 C\n0.875227 0.824551 0.313982 C\n0.044407 0.944125 0.152060 C\n0.375227 0.324551 0.186018 C\n0.044407 0.055875 0.347940 C\n0.124773 0.824551 0.813982 C\n0.296566 0.056226 0.845556 C\n0.624773 0.324551 0.686018 C\n0.124773 0.175449 0.686018 C\n0.703434 0.943774 0.154444 C\n0.955593 0.055875 0.847940 C\n0.875227 0.175449 0.186018 C\n0.296566 0.943774 0.654444 C\n0.455593 0.555875 0.652060 C\n0.203434 0.443774 0.345556 C\n0.375227 0.675449 0.313982 C\n0.796566 0.556226 0.654444 C\n0.703434 0.056226 0.345556 C\n0.544407 0.555875 0.152060 C\n0.100815 0.585857 0.101948 N\n0.600815 0.085857 0.398052 N\n0.140708 0.090165 0.403580 N\n0.359292 0.590165 0.596420 N\n0.600815 0.914143 0.101948 N\n0.640708 0.409835 0.403580 N\n0.399185 0.085857 0.898052 N\n0.140708 0.909835 0.096420 N\n0.874606 0.726072 0.353066 N\n0.399185 0.914143 0.601948 N\n0.100815 0.414143 0.398052 N\n0.359292 0.409835 0.903580 N\n0.859292 0.090165 0.903580 N\n0.125394 0.726072 0.853066 N\n0.374606 0.773928 0.353066 N\n0.374606 0.226072 0.146934 N\n0.899185 0.585857 0.601948 N\n0.859292 0.909835 0.596420 N\n0.640708 0.590165 0.096420 N\n0.899185 0.414143 0.898052 N\n0.625394 0.773928 0.853066 N\n0.125394 0.273928 0.646934 N\n0.874606 0.273928 0.146934 N\n0.625394 0.226072 0.646934 N\n",
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"elements": [
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"formula_full": "K12 Cr4 C24 N24",
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"spacegroup": 60
},
{
"id": "mp-6959",
"created_at": "2022-09-04T14:46:19.285237Z",
"structure_string": "Ga2 Ni1 S4\n1.0\n1.824458 -3.160054 0.000000\n1.824458 3.160054 0.000000\n0.000000 0.000000 12.526856\nGa Ni S\n2 1 4\ndirect\n0.333333 0.666667 0.229605 Ga\n0.666667 0.333333 0.770395 Ga\n0.000000 0.000000 0.500000 Ni\n0.666667 0.333333 0.592769 S\n0.333333 0.666667 0.407231 S\n0.666667 0.333333 0.146018 S\n0.333333 0.666667 0.853982 S\n",
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{
"id": "mp-29082",
"created_at": "2022-09-04T14:46:23.292731Z",
"structure_string": "Ba10 Cr2 N10\n1.0\n5.944621 5.335665 0.000000\n-5.944621 5.335665 0.000000\n0.000000 3.395514 8.885223\nBa Cr N\n10 2 10\ndirect\n0.388670 0.388670 0.383375 Ba\n0.611330 0.611330 0.616625 Ba\n0.664179 0.664179 0.007261 Ba\n0.335821 0.335821 0.992739 Ba\n0.925165 0.925165 0.200852 Ba\n0.074835 0.074835 0.799148 Ba\n0.563281 0.092468 0.758297 Ba\n0.907532 0.436719 0.241703 Ba\n0.436719 0.907532 0.241703 Ba\n0.092468 0.563281 0.758297 Ba\n0.757407 0.242593 0.000000 Cr\n0.242593 0.757407 0.000000 Cr\n0.651865 0.651865 0.311864 N\n0.348135 0.348135 0.688136 N\n0.716637 0.023928 0.992217 N\n0.976072 0.283363 0.007783 N\n0.283363 0.976072 0.007783 N\n0.023928 0.716637 0.992217 N\n0.386481 0.730302 0.838648 N\n0.269698 0.613519 0.161351 N\n0.613519 0.269698 0.161351 N\n0.730302 0.386481 0.838648 N\n",
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{
"id": "mp-1201250",
"created_at": "2022-09-04T14:46:21.013838Z",
"structure_string": "Cs6 Zr14 Mn2 Cl40\n1.0\n12.547589 -6.591815 0.000000\n12.547589 6.591815 0.000000\n9.084611 0.000000 10.879516\nCs Zr Mn Cl\n6 14 2 40\ndirect\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.000000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.454575 0.313448 0.613798 Zr\n0.613798 0.454575 0.313448 Zr\n0.313448 0.613798 0.454575 Zr\n0.113798 0.813448 0.954575 Zr\n0.954575 0.113798 0.813448 Zr\n0.813448 0.954575 0.113798 Zr\n0.545425 0.686552 0.386202 Zr\n0.386202 0.545425 0.686552 Zr\n0.686552 0.386202 0.545425 Zr\n0.886202 0.186552 0.045425 Zr\n0.045425 0.886202 0.186552 Zr\n0.186552 0.045425 0.886202 Zr\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.253600 0.423065 0.572773 Cl\n0.572773 0.253600 0.423065 Cl\n0.423065 0.572773 0.253600 Cl\n0.072773 0.923065 0.753600 Cl\n0.753600 0.072773 0.923065 Cl\n0.923065 0.753600 0.072773 Cl\n0.746400 0.576935 0.427227 Cl\n0.427227 0.746400 0.576935 Cl\n0.576935 0.427227 0.746400 Cl\n0.927227 0.076935 0.246400 Cl\n0.246400 0.927227 0.076935 Cl\n0.076935 0.246400 0.927227 Cl\n0.178770 0.669647 0.651358 Cl\n0.651358 0.178770 0.669647 Cl\n0.669647 0.651358 0.178770 Cl\n0.151358 0.169647 0.678770 Cl\n0.678770 0.151358 0.169647 Cl\n0.169647 0.678770 0.151358 Cl\n0.821230 0.330353 0.348642 Cl\n0.348642 0.821230 0.330353 Cl\n0.330353 0.348642 0.821230 Cl\n0.848642 0.830353 0.321230 Cl\n0.321230 0.848642 0.830353 Cl\n0.830353 0.321230 0.848642 Cl\n0.596823 0.903177 0.250000 Cl\n0.250000 0.596823 0.903177 Cl\n0.903177 0.250000 0.596823 Cl\n0.750000 0.403177 0.096823 Cl\n0.096823 0.750000 0.403177 Cl\n0.403177 0.096823 0.750000 Cl\n0.068665 0.431335 0.250000 Cl\n0.250000 0.068665 0.431335 Cl\n0.431335 0.250000 0.068665 Cl\n0.750000 0.931335 0.568665 Cl\n0.568665 0.750000 0.931335 Cl\n0.931335 0.568665 0.750000 Cl\n0.318845 0.318845 0.318845 Cl\n0.818845 0.818845 0.818845 Cl\n0.681155 0.681155 0.681155 Cl\n0.181155 0.181155 0.181155 Cl\n",
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"chemical_system": "Cl-Cs-Mn-Zr",
"density": 3.323961867352283,
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"volume": 1799.7196813355501,
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"formula_full": "Cs6 Zr14 Mn2 Cl40",
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},
{
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