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{
"id": "mp-760204",
"created_at": "2022-09-04T14:41:02.899076Z",
"structure_string": "Na8 Ni9 O18\n1.0\n-5.790342 -4.909695 0.065189\n-4.523437 0.962426 5.365579\n-5.878371 1.801643 -5.217951\nNa Ni O\n8 9 18\ndirect\n0.887688 0.789046 0.789328 Na\n0.424779 0.891773 0.896741 Na\n0.778260 0.553936 0.555613 Na\n0.321648 0.681855 0.678063 Na\n0.678352 0.318145 0.321937 Na\n0.221740 0.446064 0.444388 Na\n0.575221 0.108227 0.103259 Na\n0.112312 0.210954 0.210672 Na\n0.946574 0.882503 0.388226 Ni\n0.719328 0.449387 0.947414 Ni\n0.832445 0.665895 0.166673 Ni\n0.615707 0.221393 0.716226 Ni\n0.384293 0.778607 0.283774 Ni\n0.167555 0.334105 0.833327 Ni\n0.500000 0.000000 0.500000 Ni\n0.280672 0.550613 0.052586 Ni\n0.053426 0.117497 0.611774 Ni\n0.966030 0.431637 0.731419 O\n0.697669 0.907346 0.604683 O\n0.807906 0.141474 0.824900 O\n0.751302 0.954834 0.278353 O\n0.525268 0.533677 0.835923 O\n0.861361 0.198448 0.499438 O\n0.562584 0.711514 0.408521 O\n0.102390 0.615991 0.929838 O\n0.371406 0.237499 0.933165 O\n0.897610 0.384009 0.070162 O\n0.628594 0.762501 0.066835 O\n0.437416 0.288486 0.591479 O\n0.138639 0.801552 0.500562 O\n0.192094 0.858526 0.175100 O\n0.474732 0.466323 0.164077 O\n0.248698 0.045166 0.721647 O\n0.302331 0.092654 0.395317 O\n0.033970 0.568363 0.268581 O\n",
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},
{
"id": "mp-707202",
"created_at": "2022-09-04T14:41:02.905057Z",
"structure_string": "Er4 P8 H28 O40\n1.0\n8.282298 0.000000 0.000000\n0.000000 9.774170 0.000000\n0.000000 0.000000 11.003343\nEr P H O\n4 8 28 40\ndirect\n0.750000 0.238223 0.250000 Er\n0.750000 0.261777 0.750000 Er\n0.250000 0.761777 0.750000 Er\n0.250000 0.738223 0.250000 Er\n0.871745 0.580215 0.451017 P\n0.871745 0.919785 0.548983 P\n0.628255 0.580215 0.048983 P\n0.628255 0.919785 0.951017 P\n0.128255 0.419785 0.548983 P\n0.128255 0.080215 0.451017 P\n0.371745 0.419785 0.951017 P\n0.371745 0.080215 0.048983 P\n0.376004 0.612788 0.486252 H\n0.376004 0.887212 0.513748 H\n0.123996 0.612788 0.013748 H\n0.123996 0.887212 0.986252 H\n0.623996 0.387212 0.513748 H\n0.623996 0.112788 0.486252 H\n0.876004 0.387212 0.986252 H\n0.876004 0.112788 0.013748 H\n0.701376 0.750000 0.500000 H\n0.798624 0.750000 0.000000 H\n0.298624 0.250000 0.500000 H\n0.201376 0.250000 0.000000 H\n0.913601 0.713299 0.297114 H\n0.913601 0.786701 0.702886 H\n0.586399 0.713299 0.202886 H\n0.586399 0.786701 0.797114 H\n0.086399 0.286701 0.702886 H\n0.086399 0.213299 0.297114 H\n0.413601 0.286701 0.797114 H\n0.413601 0.213299 0.202886 H\n0.495628 0.580508 0.378632 H\n0.495628 0.919492 0.621368 H\n0.004372 0.580508 0.121368 H\n0.004372 0.919492 0.878632 H\n0.504372 0.419492 0.621368 H\n0.504372 0.080508 0.378632 H\n0.995628 0.419492 0.878632 H\n0.995628 0.080508 0.121368 H\n0.506275 0.655676 0.160453 O\n0.506275 0.844324 0.839547 O\n0.993725 0.655676 0.339547 O\n0.993725 0.844324 0.660453 O\n0.493725 0.344324 0.839547 O\n0.493725 0.155676 0.160453 O\n0.006275 0.344324 0.660453 O\n0.006275 0.155676 0.339547 O\n0.787795 0.662738 0.077869 O\n0.787795 0.837262 0.922131 O\n0.712205 0.662738 0.422131 O\n0.712205 0.837262 0.577869 O\n0.212205 0.337262 0.922131 O\n0.212205 0.162738 0.077869 O\n0.287795 0.337262 0.577869 O\n0.287795 0.162738 0.422131 O\n0.350509 0.899398 0.372783 O\n0.350509 0.600602 0.627217 O\n0.149491 0.899398 0.127217 O\n0.149491 0.600602 0.872783 O\n0.649491 0.100602 0.627217 O\n0.649491 0.399398 0.372783 O\n0.850509 0.100602 0.872783 O\n0.850509 0.399398 0.127217 O\n0.173082 0.923048 0.391350 O\n0.173082 0.576952 0.608650 O\n0.326918 0.923048 0.108650 O\n0.326918 0.576952 0.891350 O\n0.826918 0.076952 0.608650 O\n0.826918 0.423048 0.391350 O\n0.673082 0.076952 0.891350 O\n0.673082 0.423048 0.108650 O\n0.381013 0.603785 0.393339 O\n0.381013 0.896215 0.606661 O\n0.118987 0.603785 0.106661 O\n0.118987 0.896215 0.893339 O\n0.618987 0.396215 0.606661 O\n0.618987 0.103785 0.393339 O\n0.881013 0.396215 0.893339 O\n0.881013 0.103785 0.106661 O\n",
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Er-H-O-P",
"density": 2.954810693094476,
"density_atomic": 0.08981204700441622,
"volume": 890.7490995730924,
"volume_molar": 6.705270574340523,
"formula_full": "Er4 P8 H28 O40",
"formula_reduced": "ErP2H7O10",
"formula_anonymous": "AB2C7D10",
"energy": -479.20793683,
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"spacegroup": 52
},
{
"id": "mp-1025438",
"created_at": "2022-09-04T14:41:02.908325Z",
"structure_string": "Lu4 Pt4\n1.0\n4.402647 0.000000 0.000000\n0.000000 5.539068 0.000000\n0.000000 0.000000 6.912701\nLu Pt\n4 4\ndirect\n0.250000 0.640138 0.180245 Lu\n0.750000 0.359862 0.819755 Lu\n0.750000 0.140138 0.319755 Lu\n0.250000 0.859862 0.680245 Lu\n0.250000 0.157124 0.045554 Pt\n0.750000 0.842876 0.954446 Pt\n0.750000 0.657124 0.454446 Pt\n0.250000 0.342876 0.545554 Pt\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Lu-Pt",
"density": 14.580497279665499,
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"volume": 168.5770053923686,
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"formula_full": "Lu4 Pt4",
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"updated_at": "2021-11-28T01:35:15.819000Z",
"spacegroup": 62
},
{
"id": "mp-1196734",
"created_at": "2022-09-04T14:41:02.912679Z",
"structure_string": "Cu8 H64 C16 S16 N32 Cl8\n1.0\n6.104664 0.000000 0.000000\n0.000000 8.459114 0.000000\n-2.144356 0.000000 36.677485\nCu H C S N Cl\n8 64 16 16 32 8\ndirect\n0.208809 0.169693 0.601399 Cu\n0.791191 0.669693 0.898601 Cu\n0.791191 0.830307 0.398601 Cu\n0.208809 0.330307 0.101399 Cu\n0.853926 0.237624 0.656155 Cu\n0.146074 0.737624 0.843845 Cu\n0.146074 0.762376 0.343845 Cu\n0.853926 0.262376 0.156155 Cu\n0.044817 0.439740 0.543282 H\n0.955183 0.939740 0.956718 H\n0.955183 0.560260 0.456718 H\n0.044817 0.060260 0.043282 H\n0.520957 0.513744 0.575554 H\n0.479043 0.013744 0.924446 H\n0.479043 0.486256 0.424446 H\n0.520957 0.986256 0.075554 H\n0.587520 0.202942 0.712933 H\n0.412480 0.702942 0.787067 H\n0.412480 0.797058 0.287067 H\n0.587520 0.297058 0.212933 H\n0.837302 0.022548 0.790326 H\n0.162698 0.522548 0.709674 H\n0.162698 0.977452 0.209674 H\n0.837302 0.477452 0.290326 H\n0.507665 0.973041 0.569174 H\n0.492335 0.473041 0.930826 H\n0.492335 0.026959 0.430826 H\n0.507665 0.526959 0.069174 H\n0.267077 0.763783 0.495719 H\n0.732923 0.263783 0.004281 H\n0.732923 0.236217 0.504281 H\n0.267077 0.736217 0.995719 H\n0.786747 0.527222 0.531982 H\n0.213253 0.027222 0.968018 H\n0.213253 0.472778 0.468018 H\n0.786747 0.972778 0.031982 H\n0.604499 0.485118 0.621874 H\n0.395501 0.985118 0.878126 H\n0.395501 0.514882 0.378126 H\n0.604499 0.014882 0.121874 H\n0.551024 0.112342 0.755391 H\n0.448976 0.612342 0.744609 H\n0.448976 0.887658 0.244609 H\n0.551024 0.387658 0.255391 H\n0.103594 0.023004 0.775338 H\n0.896406 0.523004 0.724662 H\n0.896406 0.976996 0.224662 H\n0.103594 0.476996 0.275338 H\n0.368301 0.718028 0.650179 H\n0.631699 0.218028 0.849821 H\n0.631699 0.281972 0.349821 H\n0.368301 0.781972 0.150179 H\n0.836212 0.937735 0.675318 H\n0.163788 0.437735 0.824682 H\n0.163788 0.062265 0.324682 H\n0.836212 0.562265 0.175318 H\n0.993369 0.805882 0.504483 H\n0.006631 0.305882 0.995517 H\n0.006631 0.194118 0.495517 H\n0.993369 0.694118 0.004483 H\n0.547021 0.856070 0.530493 H\n0.452979 0.356070 0.969507 H\n0.452979 0.143930 0.469507 H\n0.547021 0.643930 0.030493 H\n0.237211 0.869282 0.623156 H\n0.762789 0.369282 0.876844 H\n0.762789 0.130718 0.376844 H\n0.237211 0.630718 0.123156 H\n0.701469 0.750595 0.675999 H\n0.298531 0.250595 0.824001 H\n0.298531 0.249405 0.324001 H\n0.701469 0.749405 0.175999 H\n0.865638 0.115056 0.739367 C\n0.134362 0.615056 0.760633 C\n0.134362 0.884944 0.260633 C\n0.865638 0.384944 0.239367 C\n0.842310 0.456545 0.585437 C\n0.157690 0.956545 0.914563 C\n0.157690 0.543455 0.414563 C\n0.842310 0.043455 0.085437 C\n0.537264 0.924592 0.647635 C\n0.462736 0.424592 0.852365 C\n0.462736 0.075408 0.352365 C\n0.537264 0.575408 0.147635 C\n0.227825 0.894102 0.541682 C\n0.772175 0.394102 0.958318 C\n0.772175 0.105898 0.458318 C\n0.227825 0.605898 0.041682 C\n0.039415 0.391572 0.618746 S\n0.960585 0.891572 0.881254 S\n0.960585 0.608428 0.381254 S\n0.039415 0.108428 0.118746 S\n0.043873 0.152892 0.705739 S\n0.956127 0.652892 0.794261 S\n0.956127 0.847108 0.294261 S\n0.043873 0.347108 0.205739 S\n0.038939 0.978509 0.568970 S\n0.961061 0.478509 0.931030 S\n0.961061 0.021491 0.431030 S\n0.038939 0.521491 0.068970 S\n0.539508 0.118587 0.632065 S\n0.460492 0.618587 0.867935 S\n0.460492 0.881413 0.367935 S\n0.539508 0.381413 0.132065 S\n0.444506 0.902668 0.548761 N\n0.555494 0.402668 0.951239 N\n0.555494 0.097332 0.451239 N\n0.444506 0.597332 0.048761 N\n0.709733 0.864900 0.666698 N\n0.290267 0.364900 0.833302 N\n0.290267 0.135100 0.333302 N\n0.709733 0.635100 0.166698 N\n0.650256 0.142659 0.735044 N\n0.349744 0.642659 0.764956 N\n0.349744 0.857341 0.264956 N\n0.650256 0.357341 0.235044 N\n0.363544 0.831610 0.640583 N\n0.636456 0.331610 0.859417 N\n0.636456 0.168390 0.359417 N\n0.363544 0.668390 0.140583 N\n0.156020 0.813229 0.512103 N\n0.843980 0.313229 0.987897 N\n0.843980 0.186771 0.487897 N\n0.156020 0.686771 0.012103 N\n0.643227 0.495990 0.595242 N\n0.356773 0.995990 0.904758 N\n0.356773 0.504010 0.404758 N\n0.643227 0.004010 0.095242 N\n0.893555 0.474964 0.551104 N\n0.106445 0.974964 0.948896 N\n0.106445 0.525036 0.448896 N\n0.893555 0.025036 0.051104 N\n0.943338 0.055223 0.771192 N\n0.056662 0.555223 0.728808 N\n0.056662 0.944777 0.228808 N\n0.943338 0.444777 0.271192 N\n0.555119 0.502496 0.685394 Cl\n0.444881 0.002496 0.814606 Cl\n0.444881 0.497504 0.314606 Cl\n0.555119 0.997504 0.185394 Cl\n0.343907 0.323539 0.520713 Cl\n0.656093 0.823539 0.979287 Cl\n0.656093 0.676461 0.479287 Cl\n0.343907 0.176461 0.020713 Cl\n",
"nsites": 144,
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"elements": [
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"C",
"S",
"N",
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],
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"formula_full": "Cu8 H64 C16 S16 N32 Cl8",
"formula_reduced": "CuH8C2S2N4Cl",
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"energy": -811.7858004499999,
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"spacegroup": 14
},
{
"id": "mp-1185076",
"created_at": "2022-09-04T14:41:02.917458Z",
"structure_string": "La1 Ho1 In2\n1.0\n0.000000 3.862095 3.862095\n3.862095 0.000000 3.862095\n3.862095 3.862095 0.000000\nLa Ho In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
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"formula_full": "La1 Ho1 In2",
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{
"id": "mp-1215584",
"created_at": "2022-09-04T14:41:02.920789Z",
"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n-2.042544 -3.537721 0.000010\n-6.234184 3.599245 0.009995\n0.008253 -0.004749 -6.784958\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.499993 0.833558 0.514914 Zn\n0.000004 0.673495 0.985548 Zn\n0.500003 0.157899 0.985507 Ga\n0.999999 0.337043 0.503948 Ag\n0.999996 0.331910 0.111940 Se\n0.499998 0.835929 0.133115 Se\n0.500007 0.152002 0.634753 Se\n0.999999 0.678164 0.626275 Se\n",
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{
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