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{
"id": "mp-1188620",
"created_at": "2022-09-04T14:39:49.358422Z",
"structure_string": "Nb6 Ni2 Se12\n1.0\n3.030138 -5.248354 0.000000\n3.030138 5.248354 0.000000\n0.000000 0.000000 12.529620\nNb Ni Se\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.999250 Nb\n0.666667 0.333333 0.000750 Nb\n0.666667 0.333333 0.499250 Nb\n0.333333 0.666667 0.500750 Nb\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.332552 0.330849 0.366689 Se\n0.669151 0.001703 0.366689 Se\n0.998297 0.667448 0.366689 Se\n0.330849 0.332552 0.633311 Se\n0.001703 0.669151 0.633311 Se\n0.667448 0.998297 0.633311 Se\n0.667448 0.669151 0.866689 Se\n0.330849 0.998297 0.866689 Se\n0.001703 0.332552 0.866689 Se\n0.669151 0.667448 0.133311 Se\n0.998297 0.330849 0.133311 Se\n0.332552 0.001703 0.133311 Se\n",
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{
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{
"id": "mp-773603",
"created_at": "2022-09-04T14:39:48.560145Z",
"structure_string": "Na12 V4 B8 O24\n1.0\n9.556497 0.000000 0.000000\n0.000000 5.542072 0.000000\n0.000000 4.898762 10.665277\nNa V B O\n12 4 8 24\ndirect\n0.963128 0.512695 0.339701 Na\n0.658528 0.456057 0.376527 Na\n0.981641 0.923905 0.886310 Na\n0.158528 0.543943 0.123473 Na\n0.481641 0.076095 0.613690 Na\n0.463128 0.487305 0.160299 Na\n0.536872 0.512695 0.839701 Na\n0.518359 0.923905 0.386310 Na\n0.841472 0.456057 0.876527 Na\n0.018359 0.076095 0.113690 Na\n0.341472 0.543943 0.623473 Na\n0.036872 0.487305 0.660299 Na\n0.316893 0.986458 0.877122 V\n0.816893 0.013542 0.622878 V\n0.183107 0.986458 0.377122 V\n0.683107 0.013542 0.122878 V\n0.309440 0.451920 0.381723 B\n0.649064 0.978959 0.865368 B\n0.809440 0.548080 0.118277 B\n0.149064 0.021041 0.634632 B\n0.850936 0.978959 0.365368 B\n0.190560 0.451920 0.881723 B\n0.350936 0.021041 0.134632 B\n0.690560 0.548080 0.618277 B\n0.327248 0.869795 0.067717 O\n0.696494 0.324874 0.591881 O\n0.931721 0.684403 0.109477 O\n0.256991 0.117541 0.681718 O\n0.010134 0.074421 0.659359 O\n0.686761 0.632915 0.155549 O\n0.186761 0.367085 0.344451 O\n0.510134 0.925579 0.840641 O\n0.756991 0.882459 0.818282 O\n0.431721 0.315597 0.390523 O\n0.827248 0.130205 0.432283 O\n0.196494 0.675126 0.908119 O\n0.803506 0.324874 0.091881 O\n0.172752 0.869795 0.567717 O\n0.568279 0.684403 0.609477 O\n0.243009 0.117541 0.181718 O\n0.489866 0.074421 0.159359 O\n0.813239 0.632915 0.655549 O\n0.313239 0.367085 0.844451 O\n0.989866 0.925579 0.340641 O\n0.743009 0.882459 0.318282 O\n0.068279 0.315597 0.890523 O\n0.303506 0.675126 0.408119 O\n0.672752 0.130205 0.932283 O\n",
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"volume": 564.8628734156867,
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"formula_full": "Na12 V4 B8 O24",
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{
"id": "mp-1177874",
"created_at": "2022-09-04T14:39:49.437933Z",
"structure_string": "Li8 Ni12 W4 O32\n1.0\n8.500657 -0.000012 0.002125\n-0.000028 8.563395 -0.000432\n0.001996 -0.000398 8.220280\nLi Ni W O\n8 12 4 32\ndirect\n0.990470 0.997091 0.993907 Li\n0.252643 0.257886 0.256592 Li\n0.247597 0.742488 0.756803 Li\n0.509624 0.002550 0.493734 Li\n0.490923 0.501928 0.006455 Li\n0.752242 0.242216 0.743406 Li\n0.747126 0.758187 0.243556 Li\n0.009277 0.497523 0.506231 Li\n0.119785 0.129462 0.625100 Ni\n0.127960 0.377694 0.877208 Ni\n0.126950 0.622966 0.127662 Ni\n0.373154 0.377292 0.627573 Ni\n0.372416 0.622750 0.377384 Ni\n0.380261 0.870484 0.125311 Ni\n0.620002 0.370375 0.374844 Ni\n0.627929 0.123124 0.122282 Ni\n0.626741 0.877705 0.872244 Ni\n0.873311 0.122625 0.372239 Ni\n0.871952 0.877288 0.622492 Ni\n0.880002 0.629607 0.874974 Ni\n0.128258 0.878137 0.374995 W\n0.371073 0.121393 0.874768 W\n0.628304 0.621754 0.625599 W\n0.872277 0.378187 0.125289 W\n0.112940 0.104883 0.374869 O\n0.116293 0.875444 0.610042 O\n0.118441 0.605957 0.898034 O\n0.144583 0.132513 0.875134 O\n0.107456 0.377593 0.110929 O\n0.146188 0.367249 0.647500 O\n0.127586 0.644158 0.361965 O\n0.124263 0.867242 0.140506 O\n0.375578 0.132229 0.640485 O\n0.371557 0.355853 0.861908 O\n0.354530 0.632759 0.147859 O\n0.392960 0.623287 0.611062 O\n0.355253 0.866134 0.375568 O\n0.381482 0.395239 0.397651 O\n0.382644 0.124513 0.109805 O\n0.387752 0.894638 0.875152 O\n0.612960 0.395039 0.625041 O\n0.616539 0.624410 0.389984 O\n0.618920 0.896557 0.102513 O\n0.644846 0.364425 0.124263 O\n0.606526 0.123743 0.888657 O\n0.646720 0.132606 0.352348 O\n0.627351 0.855686 0.637900 O\n0.624224 0.632024 0.859532 O\n0.875717 0.367920 0.359628 O\n0.873730 0.144486 0.138070 O\n0.853114 0.867476 0.852379 O\n0.893048 0.876612 0.388911 O\n0.855250 0.633979 0.624597 O\n0.881144 0.104715 0.602156 O\n0.884465 0.375403 0.889907 O\n0.885663 0.604663 0.125139 O\n",
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"formula_full": "Li8 Ni12 W4 O32",
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"spacegroup": 96
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{
"id": "mp-1218474",
"created_at": "2022-09-04T14:39:48.095888Z",
"structure_string": "Sr3 Fe2 Ru1 O9\n1.0\n3.909842 0.000000 0.000000\n0.000000 3.909842 0.000000\n0.000000 0.000000 12.099018\nSr Fe Ru O\n3 2 1 9\ndirect\n0.000000 0.000000 0.816774 Sr\n0.000000 0.000000 0.183226 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.337485 Fe\n0.500000 0.500000 0.662515 Fe\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.330340 O\n0.000000 0.500000 0.669660 O\n0.500000 0.500000 0.836516 O\n0.500000 0.500000 0.163484 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.330340 O\n0.500000 0.000000 0.669660 O\n",
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{
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{
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"structure_string": "Ba1 Ca1 Sm1 Mn1 O6\n1.0\n0.000000 -4.174677 -4.174677\n4.174677 0.000000 -4.174677\n4.174677 -4.174677 0.000000\nBa Ca Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 -0.000000 0.000000 Mn\n0.770729 0.229271 0.229271 O\n0.229271 0.770729 0.770729 O\n0.770729 0.229271 0.770729 O\n0.229271 0.770729 0.229271 O\n0.770729 0.770729 0.229271 O\n0.229271 0.229271 0.770729 O\n",
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"formula_full": "Ba1 Ca1 Sm1 Mn1 O6",
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"formula_anonymous": "ABCDE6",
"energy": -74.52240312,
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{
"id": "mp-772626",
"created_at": "2022-09-04T14:39:49.349436Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.068472 -0.001118 0.004179\n-2.527925 1.468122 8.009460\n0.001934 -8.785832 -0.003582\nLi Mn P O\n4 4 4 16\ndirect\n0.218575 0.436195 0.072637 Li\n0.718621 0.436318 0.572646 Li\n0.644555 0.290321 0.215088 Li\n0.144578 0.290298 0.715116 Li\n0.519856 0.039343 0.506367 Mn\n0.343392 0.687135 0.781273 Mn\n0.019794 0.039381 0.006363 Mn\n0.843213 0.687000 0.281255 Mn\n0.298709 0.597028 0.432723 P\n0.798683 0.596946 0.932686 P\n0.064586 0.129559 0.355067 P\n0.564587 0.129564 0.855074 P\n0.968417 0.936599 0.323321 O\n0.468375 0.936629 0.823345 O\n0.395307 0.789924 0.464495 O\n0.895268 0.789856 0.964473 O\n0.427543 0.535540 0.281225 O\n0.927608 0.535490 0.781199 O\n0.386726 0.190397 0.374183 O\n0.886758 0.190435 0.874244 O\n0.435471 0.190931 0.006534 O\n0.935477 0.190976 0.506478 O\n0.900477 0.536134 0.072958 O\n0.400510 0.536238 0.572969 O\n0.976573 0.536283 0.413668 O\n0.476497 0.536196 0.913643 O\n0.962706 0.190253 0.214741 O\n0.462735 0.190213 0.714764 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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"spacegroup": 148
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{
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"created_at": "2022-09-04T14:39:48.599176Z",
"structure_string": "Zr2 Cr2 Cu2 Se8\n1.0\n-3.766614 3.844552 5.372022\n3.766614 -3.844552 5.372022\n3.766614 3.844552 -5.372022\nZr Cr Cu Se\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.626409 0.876409 0.750000 Cu\n0.373591 0.123591 0.250000 Cu\n0.241385 0.740536 0.500849 Se\n0.739688 0.740536 0.999151 Se\n0.748658 0.729083 0.480424 Se\n0.748658 0.268234 0.019576 Se\n0.758615 0.259464 0.499151 Se\n0.260312 0.259464 0.000849 Se\n0.251342 0.270917 0.519576 Se\n0.251342 0.731766 0.980424 Se\n",
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"volume": 311.16778582132696,
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"formula_full": "Zr2 Cr2 Cu2 Se8",
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{
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},
{
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},
{
"id": "mp-758932",
"created_at": "2022-09-04T14:40:00.236006Z",
"structure_string": "Li40 Fe8 H8 O32\n1.0\n8.954249 0.000000 0.000000\n0.000000 9.137809 0.000000\n0.000000 0.000000 10.813709\nLi Fe H O\n40 8 8 32\ndirect\n0.981592 0.584729 0.201966 Li\n0.981592 0.915271 0.201966 Li\n0.074057 0.065922 0.428855 Li\n0.074057 0.434078 0.428855 Li\n0.078432 0.750000 0.431612 Li\n0.118099 0.250000 0.976921 Li\n0.107963 0.569126 0.986585 Li\n0.107963 0.930874 0.986585 Li\n0.205018 0.588075 0.619937 Li\n0.205018 0.911925 0.619937 Li\n0.294982 0.088075 0.119937 Li\n0.294982 0.411925 0.119937 Li\n0.392037 0.069126 0.486585 Li\n0.392037 0.430874 0.486585 Li\n0.381901 0.750000 0.476921 Li\n0.421568 0.250000 0.931612 Li\n0.425943 0.565922 0.928855 Li\n0.425943 0.934078 0.928855 Li\n0.518408 0.084729 0.701966 Li\n0.518408 0.415271 0.701966 Li\n0.481592 0.584729 0.298034 Li\n0.481592 0.915271 0.298034 Li\n0.574057 0.065922 0.071145 Li\n0.574057 0.434078 0.071145 Li\n0.578432 0.750000 0.068388 Li\n0.618099 0.250000 0.523079 Li\n0.607963 0.569126 0.513415 Li\n0.607963 0.930874 0.513415 Li\n0.705018 0.588075 0.880063 Li\n0.705018 0.911925 0.880063 Li\n0.794982 0.088075 0.380063 Li\n0.794982 0.411925 0.380063 Li\n0.892037 0.069126 0.013415 Li\n0.892037 0.430874 0.013415 Li\n0.881901 0.750000 0.023079 Li\n0.921568 0.250000 0.568388 Li\n0.925943 0.934078 0.571145 Li\n0.925943 0.565922 0.571145 Li\n0.018408 0.084729 0.798034 Li\n0.018408 0.415271 0.798034 Li\n0.022621 0.250000 0.218181 Fe\n0.210854 0.250000 0.624473 Fe\n0.289146 0.750000 0.124473 Fe\n0.477379 0.750000 0.718181 Fe\n0.522621 0.250000 0.281819 Fe\n0.710854 0.250000 0.875527 Fe\n0.789146 0.750000 0.375527 Fe\n0.977379 0.750000 0.781819 Fe\n0.225369 0.582860 0.315270 H\n0.225369 0.917140 0.315270 H\n0.274631 0.082860 0.815270 H\n0.274631 0.417140 0.815270 H\n0.725369 0.582860 0.184730 H\n0.725369 0.917140 0.184730 H\n0.774631 0.082860 0.684730 H\n0.774631 0.417140 0.684730 H\n0.054574 0.750000 0.616053 O\n0.074378 0.417247 0.120567 O\n0.074378 0.082753 0.120567 O\n0.078920 0.415578 0.618972 O\n0.078920 0.084422 0.618972 O\n0.077385 0.750000 0.107378 O\n0.243820 0.074452 0.902501 O\n0.243820 0.425548 0.902501 O\n0.256180 0.574452 0.402501 O\n0.256180 0.925548 0.402501 O\n0.422615 0.250000 0.607378 O\n0.421080 0.584422 0.118972 O\n0.421080 0.915578 0.118972 O\n0.425622 0.582753 0.620567 O\n0.425622 0.917247 0.620567 O\n0.445426 0.250000 0.116053 O\n0.554574 0.750000 0.883947 O\n0.574378 0.082753 0.379433 O\n0.574378 0.417247 0.379433 O\n0.578920 0.084422 0.881028 O\n0.578920 0.415578 0.881028 O\n0.577385 0.750000 0.392622 O\n0.743820 0.074452 0.597499 O\n0.743820 0.425548 0.597499 O\n0.756180 0.574452 0.097499 O\n0.756180 0.925548 0.097499 O\n0.922615 0.250000 0.892622 O\n0.921080 0.915578 0.381028 O\n0.921080 0.584422 0.381028 O\n0.925622 0.917247 0.879433 O\n0.925622 0.582753 0.879433 O\n0.945426 0.250000 0.383947 O\n",
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]
}