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{
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"results": [
{
"id": "mp-1221990",
"created_at": "2022-09-04T14:47:02.285658Z",
"structure_string": "Mg2 V2 Cr2 O8\n1.0\n-4.260385 -0.007825 -4.276555\n-0.008170 -4.258245 -4.276215\n-0.003639 -4.254416 4.272341\nMg V Cr O\n2 2 2 8\ndirect\n0.250182 0.126109 0.124305 Mg\n0.749826 0.873894 0.875696 Mg\n0.999934 0.999989 0.500020 V\n0.499999 0.499995 0.499973 V\n0.499938 0.500069 0.999979 Cr\n0.000033 0.499977 0.500040 Cr\n0.522587 0.719403 0.259067 O\n0.977757 0.264893 0.257902 O\n0.477476 0.280562 0.740982 O\n0.022304 0.735053 0.742067 O\n0.980461 0.260644 0.718654 O\n0.518679 0.261545 0.256558 O\n0.019514 0.739349 0.281326 O\n0.481309 0.738518 0.743431 O\n",
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{
"id": "mp-571567",
"created_at": "2022-09-04T14:47:02.297480Z",
"structure_string": "Cd8 I16\n1.0\n2.169187 -3.757142 0.000000\n2.169187 3.757142 0.000000\n0.000000 0.000000 65.078548\nCd I\n8 16\ndirect\n0.000000 0.000000 0.156336 Cd\n0.333333 0.666667 0.281390 Cd\n0.333333 0.666667 0.031439 Cd\n0.000000 0.000000 0.781262 Cd\n0.000000 0.000000 0.656319 Cd\n0.000000 0.000000 0.406246 Cd\n0.333333 0.666667 0.906432 Cd\n0.666667 0.333333 0.531260 Cd\n0.333333 0.666667 0.629925 I\n0.666667 0.333333 0.182730 I\n0.333333 0.666667 0.754869 I\n0.666667 0.333333 0.432643 I\n0.666667 0.333333 0.807652 I\n0.000000 0.000000 0.557655 I\n0.666667 0.333333 0.682717 I\n0.666667 0.333333 0.307772 I\n0.666667 0.333333 0.932819 I\n0.000000 0.000000 0.005035 I\n0.333333 0.666667 0.379849 I\n0.333333 0.666667 0.129938 I\n0.000000 0.000000 0.880029 I\n0.333333 0.666667 0.504864 I\n0.000000 0.000000 0.254986 I\n0.666667 0.333333 0.057831 I\n",
"nsites": 24,
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"elements": [
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"density": 4.586259442238048,
"density_atomic": 0.022625010478059596,
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"volume_molar": 26.617184402367098,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
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"updated_at": "2021-11-28T01:37:44.778000Z",
"spacegroup": 156
},
{
"id": "mp-1102437",
"created_at": "2022-09-04T14:47:02.405867Z",
"structure_string": "Th3 Co9\n1.0\n-2.485081 -4.304287 0.000000\n-4.970162 0.000000 0.000000\n-2.485081 -1.434762 -8.474935\nTh Co\n3 9\ndirect\n0.863311 0.863311 0.410067 Th\n0.136689 0.136689 0.589933 Th\n0.000000 0.000000 0.000000 Th\n0.421178 0.421178 0.239637 Co\n0.918007 0.421178 0.239637 Co\n0.421178 0.918007 0.239637 Co\n0.578822 0.578822 0.760363 Co\n0.081993 0.578822 0.760363 Co\n0.578822 0.081993 0.760363 Co\n0.667397 0.667397 0.997808 Co\n0.332603 0.332603 0.002192 Co\n0.500000 0.500000 0.500000 Co\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Co-Th",
"density": 11.233448231000265,
"density_atomic": 0.06618706209467064,
"volume": 181.30431568084717,
"volume_molar": 9.098667578546141,
"formula_full": "Th3 Co9",
"formula_reduced": "ThCo3",
"formula_anonymous": "AB3",
"energy": -88.35255352,
"energy_per_atom": -7.362712793333333,
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"updated_at": "2021-11-28T01:37:49.990000Z",
"spacegroup": 166
},
{
"id": "mp-28917",
"created_at": "2022-09-04T14:47:02.428087Z",
"structure_string": "Ba4 Ti26 O44\n1.0\n5.040117 -5.857483 0.000000\n5.040117 5.857483 0.000000\n0.000000 0.000000 14.228652\nBa Ti O\n4 26 44\ndirect\n0.666687 0.666687 0.912254 Ba\n0.833313 0.833313 0.412254 Ba\n0.166687 0.166687 0.587746 Ba\n0.333313 0.333313 0.087746 Ba\n0.298339 0.557575 0.325942 Ti\n0.201661 0.942425 0.825942 Ti\n0.057575 0.798339 0.174058 Ti\n0.442425 0.701661 0.674058 Ti\n0.701661 0.442425 0.674058 Ti\n0.798339 0.057575 0.174058 Ti\n0.942425 0.201661 0.825942 Ti\n0.557575 0.298339 0.325942 Ti\n0.756026 0.243974 0.500000 Ti\n0.743974 0.256026 0.000000 Ti\n0.243974 0.756026 0.500000 Ti\n0.256026 0.743974 0.000000 Ti\n0.921724 0.426276 0.153182 Ti\n0.578276 0.073724 0.653182 Ti\n0.926276 0.421724 0.346818 Ti\n0.573724 0.078276 0.846818 Ti\n0.078276 0.573724 0.846818 Ti\n0.421724 0.926276 0.346818 Ti\n0.073724 0.578276 0.653182 Ti\n0.426276 0.921724 0.153182 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.832756 0.832756 0.666577 Ti\n0.667244 0.667244 0.166577 Ti\n0.332756 0.332756 0.833423 Ti\n0.167244 0.167244 0.333423 Ti\n0.971556 0.213180 0.420059 O\n0.528444 0.286820 0.920059 O\n0.713180 0.471556 0.079941 O\n0.786820 0.028444 0.579941 O\n0.028444 0.786820 0.579941 O\n0.471556 0.713180 0.079941 O\n0.286820 0.528444 0.920059 O\n0.213180 0.971556 0.420059 O\n0.125204 0.382172 0.252342 O\n0.374796 0.117828 0.752342 O\n0.882172 0.625204 0.247658 O\n0.617828 0.874796 0.747658 O\n0.874796 0.617828 0.747658 O\n0.625204 0.882172 0.247658 O\n0.117828 0.374796 0.752342 O\n0.382172 0.125204 0.252342 O\n0.657750 0.657750 0.594229 O\n0.842250 0.842250 0.094229 O\n0.157750 0.157750 0.905771 O\n0.342250 0.342250 0.405771 O\n0.964396 0.212685 0.080013 O\n0.535604 0.287315 0.580013 O\n0.712685 0.464396 0.419987 O\n0.787315 0.035604 0.919987 O\n0.035604 0.787315 0.919987 O\n0.464396 0.712685 0.419987 O\n0.287315 0.535604 0.580013 O\n0.212685 0.964396 0.080013 O\n0.770729 0.270729 0.250000 O\n0.729271 0.229271 0.750000 O\n0.598318 0.098519 0.410175 O\n0.901682 0.401481 0.910175 O\n0.598519 0.098318 0.089825 O\n0.901481 0.401682 0.589825 O\n0.401682 0.901481 0.589825 O\n0.098318 0.598519 0.089825 O\n0.401481 0.901682 0.910175 O\n0.098519 0.598318 0.410175 O\n0.004332 0.004332 0.251722 O\n0.495668 0.495668 0.751722 O\n0.504332 0.504332 0.248278 O\n0.995668 0.995668 0.748278 O\n0.270729 0.770729 0.250000 O\n0.229271 0.729271 0.750000 O\n",
"nsites": 74,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.9370264477138415,
"density_atomic": 0.08808182642899631,
"volume": 840.1279015217989,
"volume_molar": 6.836984431577961,
"formula_full": "Ba4 Ti26 O44",
"formula_reduced": "Ba2Ti13O22",
"formula_anonymous": "A2B13C22",
"energy": -679.76496299,
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"updated_at": "2021-11-28T01:37:50.156000Z",
"spacegroup": 64
},
{
"id": "mp-1228811",
"created_at": "2022-09-04T14:47:02.436991Z",
"structure_string": "B11 Rh18\n1.0\n5.535408 0.000000 0.000000\n-0.051793 6.919309 0.000000\n-0.727902 -3.279696 8.559186\nB Rh\n11 18\ndirect\n0.649577 0.957180 0.456166 B\n0.353622 0.043350 0.545980 B\n0.983565 0.622028 0.185964 B\n0.018997 0.376706 0.808638 B\n0.908999 0.903536 0.779524 B\n0.093937 0.097881 0.222412 B\n0.537754 0.231608 0.941188 B\n0.462260 0.767987 0.058289 B\n0.790008 0.233302 0.269456 B\n0.211107 0.760012 0.726199 B\n0.846173 0.473531 0.454508 B\n0.740313 0.525715 0.973549 Rh\n0.258002 0.473833 0.023412 Rh\n0.574246 0.854934 0.870054 Rh\n0.424813 0.144976 0.129757 Rh\n0.849349 0.560513 0.691081 Rh\n0.150713 0.445025 0.312369 Rh\n0.459272 0.742498 0.543903 Rh\n0.536368 0.257913 0.454508 Rh\n0.338992 0.478628 0.729336 Rh\n0.654133 0.525873 0.268347 Rh\n0.896651 0.184773 0.034604 Rh\n0.104185 0.816793 0.965623 Rh\n0.724067 0.145440 0.720958 Rh\n0.276868 0.853986 0.280368 Rh\n0.231736 0.097588 0.769667 Rh\n0.769025 0.900182 0.229136 Rh\n0.955808 0.800526 0.518403 Rh\n0.041461 0.196681 0.484600 Rh\n",
"nsites": 29,
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"elements": [
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],
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"density": 9.984799938392701,
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"volume": 327.82708106920444,
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"formula_full": "B11 Rh18",
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"energy": -214.37347514,
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"spacegroup": 1
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{
"id": "mp-1225030",
"created_at": "2022-09-04T14:47:02.494372Z",
"structure_string": "Ga21 Ni5\n1.0\n0.000000 6.970482 7.015400\n4.283175 0.000000 7.015400\n4.283175 6.970482 0.000000\nGa Ni\n21 5\ndirect\n0.313593 0.006577 0.319288 Ga\n0.694062 0.305938 0.644147 Ga\n0.993423 0.686407 0.639458 Ga\n0.638346 0.997824 0.681018 Ga\n0.659745 0.706425 0.340255 Ga\n0.318982 0.317188 0.361654 Ga\n0.682812 0.681018 0.997824 Ga\n0.293575 0.340255 0.706425 Ga\n0.002176 0.361654 0.317188 Ga\n0.360542 0.319288 0.006577 Ga\n0.355853 0.644147 0.305938 Ga\n0.680712 0.639458 0.686407 Ga\n0.007012 0.992988 0.715018 Ga\n0.723802 0.023291 0.276198 Ga\n0.976709 0.276198 0.023291 Ga\n0.284982 0.715018 0.992988 Ga\n0.997219 0.002781 0.323406 Ga\n0.317844 0.998483 0.682156 Ga\n0.001517 0.682156 0.998483 Ga\n0.676594 0.323406 0.002781 Ga\n0.362843 0.637157 0.637157 Ga\n0.004384 0.325696 0.673919 Ni\n0.674304 0.995616 0.003999 Ni\n0.656887 0.343113 0.343113 Ni\n0.996001 0.673919 0.325696 Ni\n0.326081 0.003999 0.995616 Ni\n",
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{
"id": "mp-1187347",
"created_at": "2022-09-04T14:47:02.716582Z",
"structure_string": "Tb1 Mg1 O3\n1.0\n3.856457 0.000000 0.000000\n0.000000 3.856457 0.000000\n0.000000 0.000000 3.856457\nTb Mg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Ca2 Ni2 F10\n1.0\n3.170740 4.471595 0.000000\n-3.170740 4.471595 0.000000\n0.000000 3.352989 6.971251\nCa Ni F\n2 2 10\ndirect\n0.549228 0.450772 0.250000 Ca\n0.450772 0.549228 0.750000 Ca\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.084995 0.915005 0.750000 F\n0.915005 0.084995 0.250000 F\n0.207753 0.236694 0.891324 F\n0.763306 0.792247 0.608676 F\n0.718314 0.298358 0.531702 F\n0.701642 0.281686 0.968298 F\n0.281686 0.701642 0.468298 F\n0.298358 0.718314 0.031702 F\n0.236694 0.207753 0.391324 F\n0.792247 0.763306 0.108676 F\n",
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"formula_full": "Ca2 Ni2 F10",
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{
"id": "mp-1218548",
"created_at": "2022-09-04T14:47:02.258380Z",
"structure_string": "Sr3 Sn3 Au8\n1.0\n2.387878 8.657245 0.000000\n-2.387878 8.657245 0.000000\n0.000000 5.511972 8.205737\nSr Sn Au\n3 3 8\ndirect\n0.698095 0.698095 0.274149 Sr\n0.301905 0.301905 0.725851 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sn\n0.329126 0.329126 0.317753 Sn\n0.670874 0.670874 0.682247 Sn\n0.872858 0.872858 0.852585 Au\n0.127142 0.127142 0.147415 Au\n0.136974 0.136974 0.577552 Au\n0.863026 0.863026 0.422448 Au\n0.496467 0.496467 0.302799 Au\n0.503533 0.503533 0.697201 Au\n0.659272 0.659272 0.970403 Au\n0.340728 0.340728 0.029597 Au\n",
"nsites": 14,
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"elements": [
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{
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"formula_full": "Li8 V6 P16 O58",
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},
{
"id": "mp-756981",
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"structure_string": "K4 Sb2 P2 C2 O14\n1.0\n7.010482 0.000000 0.000000\n0.000000 6.060356 0.000000\n0.000000 1.218175 9.865186\nK Sb P C O\n4 2 2 2 14\ndirect\n0.010894 0.248346 0.776033 K\n0.489106 0.248346 0.776033 K\n0.510894 0.751654 0.223967 K\n0.989106 0.751654 0.223967 K\n0.750000 0.809482 0.620572 Sb\n0.250000 0.190518 0.379428 Sb\n0.250000 0.743324 0.590732 P\n0.750000 0.256676 0.409268 P\n0.750000 0.718524 0.894631 C\n0.250000 0.281476 0.105369 C\n0.250000 0.282779 0.979965 O\n0.750000 0.915028 0.812380 O\n0.750000 0.546004 0.828165 O\n0.070411 0.841384 0.656383 O\n0.429589 0.841384 0.656383 O\n0.750000 0.159447 0.567319 O\n0.250000 0.490936 0.601956 O\n0.750000 0.509064 0.398044 O\n0.250000 0.840553 0.432681 O\n0.570411 0.158616 0.343617 O\n0.929589 0.158616 0.343617 O\n0.250000 0.453996 0.171835 O\n0.250000 0.084972 0.187620 O\n0.750000 0.717221 0.020035 O\n",
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{
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}