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{
"id": "mp-1215627",
"created_at": "2022-09-04T14:48:04.359251Z",
"structure_string": "Zr4 V2 Re6\n1.0\n2.663285 -4.612946 0.000000\n2.663285 4.612946 0.000000\n0.000000 0.000000 8.544549\nZr V Re\n4 2 6\ndirect\n0.333333 0.666667 0.437164 Zr\n0.666667 0.333333 0.562836 Zr\n0.666667 0.333333 0.937164 Zr\n0.333333 0.666667 0.062836 Zr\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.831509 0.168491 0.250000 Re\n0.831509 0.663017 0.250000 Re\n0.336983 0.168491 0.250000 Re\n0.168491 0.831509 0.750000 Re\n0.168491 0.336983 0.750000 Re\n0.663017 0.831509 0.750000 Re\n",
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{
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"structure_string": "Rb4 Cr2 Br4 Cl4\n1.0\n3.629727 -8.550692 0.000000\n3.629727 8.550692 0.000000\n0.000000 0.000000 7.246524\nRb Cr Br Cl\n4 2 4 4\ndirect\n0.135211 0.864789 0.500000 Rb\n0.635211 0.364789 0.000000 Rb\n0.864789 0.135211 0.500000 Rb\n0.364789 0.635211 0.000000 Rb\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.346888 0.653112 0.500000 Br\n0.846888 0.153112 0.000000 Br\n0.653112 0.346888 0.500000 Br\n0.153112 0.846888 0.000000 Br\n0.260525 0.260525 0.259665 Cl\n0.739475 0.739475 0.740335 Cl\n0.239475 0.239475 0.759665 Cl\n0.760525 0.760525 0.240335 Cl\n",
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],
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"volume": 449.8160585228962,
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"formula_full": "Rb4 Cr2 Br4 Cl4",
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},
{
"id": "mp-1225488",
"created_at": "2022-09-04T14:48:04.359759Z",
"structure_string": "Er2 Th2 Re8\n1.0\n2.696772 -4.670947 0.000000\n2.696772 4.670947 0.000000\n0.000000 0.000000 9.158130\nEr Th Re\n2 2 8\ndirect\n0.666667 0.333333 0.437996 Er\n0.333333 0.666667 0.562004 Er\n0.333333 0.666667 0.939290 Th\n0.666667 0.333333 0.060710 Th\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.659682 0.829841 0.259328 Re\n0.170159 0.829841 0.259328 Re\n0.170159 0.340318 0.259328 Re\n0.340318 0.170159 0.740672 Re\n0.829841 0.170159 0.740672 Re\n0.829841 0.659682 0.740672 Re\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.052011008691461115,
"volume": 230.72038597032815,
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"formula_full": "Er2 Th2 Re8",
"formula_reduced": "ErThRe4",
"formula_anonymous": "ABC4",
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"spacegroup": 164
},
{
"id": "mp-1239212",
"created_at": "2022-09-04T14:48:04.360412Z",
"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n6.276249 -0.031370 0.535181\n-0.087125 7.211300 1.070442\n-0.086769 -0.178686 12.414200\nNb Cr Cu S\n2 6 4 16\ndirect\n0.142968 0.701783 0.703650 Nb\n0.795121 0.112642 0.002671 Nb\n0.847052 0.299007 0.295764 Cr\n0.240133 0.883052 0.004238 Cr\n0.371053 0.550436 0.286721 Cr\n0.637100 0.439629 0.711942 Cr\n0.376930 0.054615 0.292641 Cr\n0.635446 0.955720 0.709767 Cr\n0.114035 0.199463 0.702900 Cu\n0.875430 0.795721 0.299638 Cu\n0.251245 0.372108 0.001513 Cu\n0.734735 0.624812 0.005743 Cu\n0.101251 0.657147 0.893973 S\n0.884449 0.352906 0.113258 S\n0.116396 0.150278 0.890076 S\n0.901801 0.839634 0.111016 S\n0.207907 0.785563 0.357369 S\n0.798489 0.219212 0.626957 S\n0.180837 0.286570 0.358237 S\n0.806124 0.714824 0.631177 S\n0.314126 0.976239 0.629956 S\n0.688752 0.030318 0.368049 S\n0.316826 0.455790 0.633501 S\n0.682240 0.535377 0.363114 S\n0.404197 0.098662 0.107517 S\n0.582931 0.906509 0.898253 S\n0.384609 0.608837 0.104542 S\n0.607816 0.393148 0.895817 S\n",
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"density": 3.728585436458099,
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"volume": 563.3782944897085,
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"formula_full": "Nb2 Cr6 Cu4 S16",
"formula_reduced": "NbCr3(CuS4)2",
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"energy": -181.7616168,
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"updated_at": "2021-11-28T01:38:26.992000Z",
"spacegroup": 1
},
{
"id": "mp-1047145",
"created_at": "2022-09-04T14:48:04.368766Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n-2.724503 2.724503 5.605527\n2.724503 -2.724503 5.605527\n2.724503 2.724503 -5.605527\nMg Cu O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.875000 0.125000 0.250000 Cu\n0.375000 0.125000 0.250000 Cu\n0.875000 0.625000 0.750000 Cu\n0.875000 0.125000 0.750000 Cu\n0.641612 0.869263 0.772349 O\n0.130737 0.903086 0.772349 O\n0.130737 0.358388 0.227651 O\n0.108388 0.380737 0.727651 O\n0.653086 0.380737 0.272349 O\n0.619263 0.346914 0.727651 O\n0.096914 0.869263 0.227651 O\n0.619263 0.891612 0.272349 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.297965087230685,
"density_atomic": 0.08411569056080989,
"volume": 166.43743761312828,
"volume_molar": 7.159354835999835,
"formula_full": "Mg2 Cu4 O8",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -79.90858747,
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"spacegroup": 141
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{
"id": "mp-1200680",
"created_at": "2022-09-04T14:48:04.370523Z",
"structure_string": "Dy2 H18 C10 N4 O16\n1.0\n-6.789064 0.000000 0.000000\n0.000000 0.000000 -8.687217\n3.394532 -9.229694 0.000000\nDy H C N O\n2 18 10 4 16\ndirect\n0.142708 0.750000 0.285415 Dy\n0.857292 0.250000 0.714585 Dy\n0.654353 0.250000 0.308706 H\n0.345647 0.750000 0.691294 H\n0.661880 0.172487 0.013855 H\n0.648025 0.827513 0.986145 H\n0.338120 0.672487 0.986145 H\n0.351975 0.327513 0.013855 H\n0.823054 0.102813 0.187090 H\n0.635964 0.897187 0.812910 H\n0.176946 0.602813 0.812910 H\n0.364036 0.397187 0.187090 H\n0.685580 0.750000 0.371159 H\n0.314420 0.250000 0.628841 H\n0.235253 0.000000 0.000000 H\n0.764747 0.500000 0.000000 H\n0.917944 0.445431 0.419903 H\n0.498041 0.554569 0.580097 H\n0.082056 0.945431 0.580097 H\n0.501959 0.054569 0.419903 H\n0.625684 0.750000 0.251367 C\n0.374316 0.250000 0.748633 C\n0.071907 0.000000 0.000000 C\n0.928093 0.500000 0.000000 C\n0.991295 0.525327 0.511351 C\n0.479944 0.474673 0.488649 C\n0.008705 0.025327 0.488649 C\n0.520056 0.974673 0.511351 C\n0.595002 0.250000 0.190004 C\n0.404998 0.750000 0.809996 C\n0.698397 0.167716 0.124456 N\n0.573941 0.832284 0.875544 N\n0.301603 0.667716 0.875544 N\n0.426059 0.332284 0.124456 N\n0.429065 0.765353 0.187476 O\n0.241589 0.234647 0.812524 O\n0.570935 0.265353 0.812524 O\n0.758411 0.734647 0.187476 O\n0.033054 0.926143 0.098617 O\n0.934437 0.073857 0.901383 O\n0.966946 0.426143 0.901383 O\n0.065563 0.573857 0.098617 O\n0.065807 0.650978 0.483758 O\n0.582049 0.349022 0.516243 O\n0.934193 0.150978 0.516243 O\n0.417951 0.849022 0.483758 O\n0.004261 0.984021 0.364087 O\n0.640173 0.015979 0.635913 O\n0.995739 0.484021 0.635913 O\n0.359827 0.515979 0.364087 O\n",
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"formula_full": "Dy2 H18 C10 N4 O16",
"formula_reduced": "DyH9C5(NO4)2",
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{
"id": "mp-1105225",
"created_at": "2022-09-04T14:48:04.370609Z",
"structure_string": "Sc4 Mn2 Ni2 O12\n1.0\n5.052210 0.000009 -0.069972\n0.000010 5.388462 0.000001\n0.000093 0.000001 7.500710\nSc Mn Ni O\n4 2 2 12\ndirect\n0.527806 0.573140 0.245583 Sc\n0.027806 0.926859 0.745580 Sc\n0.472191 0.426861 0.754416 Sc\n0.972195 0.073149 0.254423 Sc\n0.000003 0.499997 0.000016 Mn\n0.499992 0.000004 0.499996 Mn\n0.999994 0.500007 0.499995 Ni\n0.499999 0.999995 0.999994 Ni\n0.140993 0.438022 0.238962 O\n0.640994 0.061980 0.738969 O\n0.859011 0.561980 0.761037 O\n0.359008 0.938013 0.261029 O\n0.305371 0.683652 0.934214 O\n0.805369 0.816341 0.434211 O\n0.694634 0.316346 0.065785 O\n0.194632 0.183656 0.565790 O\n0.822773 0.798402 0.077677 O\n0.322768 0.701601 0.577681 O\n0.177229 0.201596 0.922320 O\n0.677233 0.298399 0.422322 O\n",
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{
"id": "mp-556544",
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"structure_string": "Li4 Al4 Si4 O16\n1.0\n5.144892 0.000000 0.000000\n0.000000 8.184868 0.000000\n0.000000 2.306870 7.970046\nLi Al Si O\n4 4 4 16\ndirect\n0.330267 0.502345 0.723312 Li\n0.155916 0.972896 0.418187 Li\n0.844084 0.972896 0.918187 Li\n0.669733 0.502345 0.223312 Li\n0.178904 0.366950 0.126076 Al\n0.669906 0.866949 0.283329 Al\n0.330094 0.866949 0.783329 Al\n0.821096 0.366950 0.626076 Al\n0.827802 0.740633 0.662535 Si\n0.674716 0.246267 0.999592 Si\n0.172198 0.740633 0.162535 Si\n0.325284 0.246267 0.499592 Si\n0.378163 0.322799 0.971044 O\n0.861880 0.715717 0.215551 O\n0.710463 0.054442 0.123602 O\n0.848161 0.380632 0.071347 O\n0.701897 0.558632 0.658101 O\n0.221173 0.217629 0.322196 O\n0.334924 0.816144 0.297505 O\n0.621837 0.322799 0.471044 O\n0.665076 0.816144 0.797505 O\n0.807383 0.876965 0.474624 O\n0.289537 0.054442 0.623602 O\n0.192617 0.876965 0.974624 O\n0.298103 0.558632 0.158101 O\n0.151839 0.380632 0.571347 O\n0.138120 0.715717 0.715551 O\n0.778827 0.217629 0.822196 O\n",
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"formula_full": "Li4 Al4 Si4 O16",
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"spacegroup": 7
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{
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