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{
"id": "mp-1104505",
"created_at": "2022-09-04T14:45:36.284333Z",
"structure_string": "K1 Mn2 Cr2 O10\n1.0\n3.088205 4.797160 0.000000\n-3.088205 4.797160 0.000000\n0.000000 3.563698 7.469846\nK Mn Cr O\n1 2 2 10\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.074318 0.074318 0.733230 Cr\n0.925682 0.925682 0.266770 Cr\n0.184708 0.184708 0.849179 O\n0.815292 0.815292 0.150821 O\n0.185930 0.185930 0.520736 O\n0.814070 0.814070 0.479264 O\n0.739692 0.180803 0.785532 O\n0.180803 0.739692 0.785532 O\n0.260308 0.819197 0.214468 O\n0.819197 0.260308 0.214468 O\n0.687548 0.687548 0.924852 O\n0.312452 0.312452 0.075148 O\n",
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"formula_full": "K1 Mn2 Cr2 O10",
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{
"id": "mp-1188107",
"created_at": "2022-09-04T14:45:52.721386Z",
"structure_string": "Tm8 Sn4 Au8\n1.0\n7.848863 0.000000 0.000000\n0.000000 7.848863 0.000000\n0.000000 0.000000 7.475432\nTm Sn Au\n8 4 8\ndirect\n0.677991 0.322009 0.500000 Tm\n0.322009 0.677991 0.500000 Tm\n0.177991 0.177991 0.000000 Tm\n0.822009 0.822009 0.000000 Tm\n0.838640 0.838640 0.500000 Tm\n0.161360 0.161360 0.500000 Tm\n0.338640 0.661360 0.000000 Tm\n0.661360 0.338640 0.000000 Tm\n0.500000 0.000000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.500000 0.000000 0.750000 Sn\n0.000000 0.500000 0.250000 Sn\n0.871895 0.128105 0.232572 Au\n0.128105 0.871895 0.232572 Au\n0.371895 0.371895 0.732572 Au\n0.628105 0.628105 0.732572 Au\n0.128105 0.871895 0.767428 Au\n0.871895 0.128105 0.767428 Au\n0.628105 0.628105 0.267428 Au\n0.371895 0.371895 0.267428 Au\n",
"nsites": 20,
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"elements": [
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"density": 12.267032503983929,
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"volume": 460.52137489491787,
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"formula_full": "Tm8 Sn4 Au8",
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"formula_anonymous": "AB2C2",
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},
{
"id": "mp-556289",
"created_at": "2022-09-04T14:45:34.860654Z",
"structure_string": "Na8 Er4 Mo4 P4 O32\n1.0\n-3.452054 6.077114 9.104074\n3.452054 -6.077114 9.104074\n3.452054 6.077114 -9.104074\nNa Er Mo P O\n8 4 4 4 32\ndirect\n0.791553 0.350325 0.449900 Na\n0.291553 0.841653 0.441228 Na\n0.208447 0.649675 0.550100 Na\n0.599575 0.658347 0.949900 Na\n0.900425 0.850325 0.058772 Na\n0.708447 0.158347 0.558772 Na\n0.099575 0.149675 0.941228 Na\n0.400425 0.341653 0.050100 Na\n0.321729 0.250000 0.571729 Er\n0.178271 0.750000 0.928271 Er\n0.678271 0.750000 0.428271 Er\n0.821729 0.250000 0.071729 Er\n0.926991 0.676991 0.250000 Mo\n0.073009 0.323009 0.750000 Mo\n0.573009 0.823009 0.750000 Mo\n0.426991 0.176991 0.250000 Mo\n0.068772 0.250000 0.318772 P\n0.931228 0.750000 0.681228 P\n0.568772 0.250000 0.818772 P\n0.431228 0.750000 0.181228 P\n0.398823 0.811478 0.671935 O\n0.560350 0.327359 0.751806 O\n0.860457 0.688522 0.087345 O\n0.939650 0.691456 0.767009 O\n0.360457 0.273111 0.171935 O\n0.141870 0.067520 0.223056 O\n0.154683 0.168377 0.563549 O\n0.924447 0.191456 0.251806 O\n0.104828 0.591134 0.936451 O\n0.655535 0.081186 0.723056 O\n0.439650 0.672641 0.248194 O\n0.858130 0.932480 0.776944 O\n0.101177 0.773111 0.412655 O\n0.604828 0.668377 0.513694 O\n0.075553 0.808544 0.748194 O\n0.654683 0.091134 0.986306 O\n0.898823 0.226889 0.587345 O\n0.601177 0.188522 0.328065 O\n0.345317 0.908866 0.013694 O\n0.844465 0.567520 0.425651 O\n0.060350 0.308544 0.232991 O\n0.344465 0.918814 0.276944 O\n0.424447 0.172641 0.732991 O\n0.395172 0.331623 0.486306 O\n0.358130 0.581186 0.925651 O\n0.895172 0.408866 0.063549 O\n0.575553 0.827359 0.267009 O\n0.139543 0.311478 0.912655 O\n0.155535 0.432480 0.574349 O\n0.641870 0.418814 0.074349 O\n0.845317 0.831623 0.436451 O\n0.639543 0.726889 0.828065 O\n",
"nsites": 52,
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"elements": [
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"P",
"O"
],
"chemical_system": "Er-Mo-Na-O-P",
"density": 4.07024979751526,
"density_atomic": 0.06806637297986776,
"volume": 763.9602012491578,
"volume_molar": 8.847453590308376,
"formula_full": "Na8 Er4 Mo4 P4 O32",
"formula_reduced": "Na2ErMoPO8",
"formula_anonymous": "ABCD2E8",
"energy": -396.70615864,
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"updated_at": "2021-11-28T01:37:09.545000Z",
"spacegroup": 73
},
{
"id": "mp-28064",
"created_at": "2022-09-04T14:45:38.716542Z",
"structure_string": "Sb2 S16 Cl6\n1.0\n8.583079 0.000000 0.000000\n-3.080174 8.934196 0.000000\n-3.551924 -2.731429 10.627345\nSb S Cl\n2 16 6\ndirect\n0.801883 0.059860 0.850294 Sb\n0.198117 0.940140 0.149706 Sb\n0.854141 0.507498 0.815696 S\n0.145859 0.492502 0.184304 S\n0.726474 0.425265 0.623810 S\n0.273526 0.574735 0.376190 S\n0.733925 0.211393 0.570697 S\n0.266075 0.788607 0.429303 S\n0.940717 0.235940 0.508857 S\n0.059283 0.764060 0.491143 S\n0.886765 0.344625 0.143372 S\n0.113235 0.655375 0.856628 S\n0.722003 0.464236 0.100072 S\n0.277997 0.535764 0.899928 S\n0.673229 0.532320 0.257390 S\n0.326771 0.467680 0.742610 S\n0.843056 0.758973 0.346629 S\n0.156944 0.241027 0.653371 S\n0.502948 0.042251 0.790122 Cl\n0.497052 0.957749 0.209878 Cl\n0.774735 0.902383 0.998598 Cl\n0.225265 0.097617 0.001402 Cl\n0.752462 0.854365 0.683371 Cl\n0.247538 0.145635 0.316629 Cl\n",
"nsites": 24,
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"elements": [
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"S",
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],
"chemical_system": "Cl-S-Sb",
"density": 1.9750317780809739,
"density_atomic": 0.02945017477467639,
"volume": 814.9357409123804,
"volume_molar": 20.448573925538525,
"formula_full": "Sb2 S16 Cl6",
"formula_reduced": "SbS8Cl3",
"formula_anonymous": "AB3C8",
"energy": -104.22932855000002,
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"updated_at": "2021-11-28T01:37:03.394000Z",
"spacegroup": 2
},
{
"id": "mp-22932",
"created_at": "2022-09-04T14:45:42.432230Z",
"structure_string": "K4 In4 Br16\n1.0\n8.056698 0.000000 0.000000\n0.000000 10.828146 0.000000\n0.000000 0.000000 10.880457\nK In Br\n4 4 16\ndirect\n0.178353 0.750000 0.250000 K\n0.321647 0.750000 0.750000 K\n0.821647 0.250000 0.750000 K\n0.678353 0.250000 0.250000 K\n0.750000 0.679664 0.500000 In\n0.750000 0.820336 0.000000 In\n0.250000 0.320336 0.500000 In\n0.250000 0.179664 0.000000 In\n0.344099 0.051211 0.183799 Br\n0.344099 0.448789 0.316201 Br\n0.155901 0.448789 0.683799 Br\n0.155901 0.051211 0.816201 Br\n0.655901 0.948789 0.816201 Br\n0.655901 0.551211 0.683799 Br\n0.844099 0.551211 0.316201 Br\n0.844099 0.948789 0.183799 Br\n0.997281 0.316407 0.041601 Br\n0.997281 0.183593 0.458399 Br\n0.502719 0.183593 0.541601 Br\n0.502719 0.316407 0.958399 Br\n0.002719 0.683593 0.958399 Br\n0.002719 0.816407 0.541601 Br\n0.497281 0.816407 0.458399 Br\n0.497281 0.683593 0.041601 Br\n",
"nsites": 24,
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],
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"volume": 949.2013004440746,
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"formula_full": "K4 In4 Br16",
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"spacegroup": 52
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{
"id": "mp-4555",
"created_at": "2022-09-04T14:45:51.812432Z",
"structure_string": "Ca1 As2 O6\n1.0\n2.459498 -4.259975 0.000000\n2.459498 4.259975 0.000000\n0.000000 0.000000 5.154706\nCa As O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.500000 As\n0.377225 0.377225 0.703835 O\n0.622775 0.000000 0.703835 O\n0.000000 0.622775 0.703835 O\n0.377225 0.000000 0.296165 O\n0.000000 0.377225 0.296165 O\n0.622775 0.622775 0.296165 O\n",
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"density": 4.395442135753385,
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"volume": 108.01583321199487,
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"formula_full": "Ca1 As2 O6",
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{
"id": "mp-9810",
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"structure_string": "Tl2 Fe2 Se4\n1.0\n2.748246 6.411972 0.000000\n-2.748246 6.411972 0.000000\n0.000000 3.322057 6.098985\nTl Fe Se\n2 2 4\ndirect\n0.186615 0.186615 0.361477 Tl\n0.813385 0.813385 0.638523 Tl\n0.248507 0.751493 0.000000 Fe\n0.751493 0.248507 0.000000 Fe\n0.464341 0.464341 0.292674 Se\n0.535659 0.535659 0.707326 Se\n0.835407 0.835407 0.088132 Se\n0.164593 0.164593 0.911868 Se\n",
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{
"id": "mp-17874",
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"structure_string": "Sm4 Cu2 Se8 O24\n1.0\n7.037489 0.000000 0.000000\n0.000000 8.257795 0.000000\n0.000000 3.690405 10.169083\nSm Cu Se O\n4 2 8 24\ndirect\n0.662564 0.760788 0.584330 Sm\n0.162564 0.739212 0.415670 Sm\n0.337436 0.239212 0.415670 Sm\n0.837436 0.260788 0.584330 Sm\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.823212 0.134681 0.316586 Se\n0.323212 0.365319 0.683414 Se\n0.672159 0.876042 0.865135 Se\n0.172159 0.623958 0.134865 Se\n0.327841 0.123958 0.134865 Se\n0.827841 0.376042 0.865135 Se\n0.676788 0.634681 0.316586 Se\n0.176788 0.865319 0.683414 Se\n0.345785 0.910597 0.556451 O\n0.845785 0.589403 0.443549 O\n0.654215 0.089403 0.443549 O\n0.154215 0.410597 0.556451 O\n0.113143 0.074069 0.655607 O\n0.613143 0.425931 0.344393 O\n0.886857 0.925931 0.344393 O\n0.386857 0.574069 0.655607 O\n0.506927 0.720854 0.393259 O\n0.006927 0.779146 0.606741 O\n0.778171 0.468819 0.700044 O\n0.278171 0.031181 0.299956 O\n0.221829 0.531181 0.299956 O\n0.721829 0.968819 0.700044 O\n0.882125 0.176666 0.848308 O\n0.382125 0.323334 0.151692 O\n0.117875 0.823334 0.151692 O\n0.617875 0.676666 0.848308 O\n0.891472 0.822873 0.941776 O\n0.391472 0.677127 0.058224 O\n0.108528 0.177127 0.058224 O\n0.608528 0.322873 0.941776 O\n0.493073 0.279146 0.606741 O\n0.993073 0.220854 0.393259 O\n",
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"formula_full": "Sm4 Cu2 Se8 O24",
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{
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"structure_string": "Y1 As1\n1.0\n0.000000 2.918152 2.918152\n2.918152 0.000000 2.918152\n2.918152 2.918152 0.000000\nY As\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 As\n",
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{
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{
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{
"id": "mp-1204701",
"created_at": "2022-09-04T14:45:56.352902Z",
"structure_string": "Cd4 N8 O24\n1.0\n8.354576 0.000000 0.000000\n0.000000 8.552305 0.000000\n0.000000 0.000000 9.007244\nCd N O\n4 8 24\ndirect\n0.788940 0.000000 0.750000 Cd\n0.711060 0.500000 0.250000 Cd\n0.211060 0.000000 0.250000 Cd\n0.288940 0.500000 0.750000 Cd\n0.498198 0.248194 0.720887 N\n0.001802 0.251806 0.220887 N\n0.001802 0.748194 0.279113 N\n0.498198 0.751806 0.779113 N\n0.501802 0.751806 0.279113 N\n0.998198 0.748194 0.779113 N\n0.998198 0.251806 0.720887 N\n0.501802 0.248194 0.220887 N\n0.608769 0.266136 0.807347 O\n0.891231 0.233864 0.307347 O\n0.891231 0.766136 0.192653 O\n0.608769 0.733864 0.692653 O\n0.391231 0.733864 0.192653 O\n0.108769 0.766136 0.692653 O\n0.108769 0.233864 0.807347 O\n0.391231 0.266136 0.307347 O\n0.472385 0.144878 0.631941 O\n0.027615 0.355122 0.131941 O\n0.027615 0.644878 0.368059 O\n0.472385 0.855122 0.868059 O\n0.527615 0.855122 0.368059 O\n0.972385 0.644878 0.868059 O\n0.972385 0.355122 0.631941 O\n0.527615 0.144878 0.131941 O\n0.807086 0.984501 0.530662 O\n0.692914 0.515499 0.030662 O\n0.692914 0.484501 0.469338 O\n0.807086 0.015499 0.969338 O\n0.192914 0.015499 0.469338 O\n0.307086 0.484501 0.969338 O\n0.307086 0.515499 0.530662 O\n0.192914 0.984501 0.030662 O\n",
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}
]
}