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{
"id": "mp-758274",
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"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.248228 0.000000 0.000000\n-0.138067 9.130699 0.000000\n-2.493723 -4.525834 10.263602\nLi Fe B O\n2 8 8 24\ndirect\n0.002859 0.346078 0.333070 Li\n0.237123 0.592571 0.839223 Li\n0.975345 0.973290 0.622364 Fe\n0.736542 0.052922 0.117762 Fe\n0.530627 0.536562 0.374287 Fe\n0.764051 0.431510 0.874095 Fe\n0.236134 0.560596 0.128873 Fe\n0.487005 0.467006 0.614830 Fe\n0.011214 0.014784 0.367413 Fe\n0.265915 0.947123 0.876073 Fe\n0.980471 0.305649 0.625257 B\n0.731954 0.722385 0.120611 B\n0.515094 0.187403 0.373815 B\n0.762951 0.761315 0.868224 B\n0.473068 0.813164 0.630267 B\n0.238068 0.233149 0.123203 B\n0.034383 0.686864 0.375327 B\n0.263419 0.269215 0.869437 B\n0.004553 0.226190 0.153175 O\n0.866965 0.874172 0.180455 O\n0.868992 0.590602 0.064773 O\n0.904693 0.560635 0.380539 O\n0.965158 0.843223 0.429764 O\n0.759363 0.173614 0.341103 O\n0.750857 0.339906 0.669837 O\n0.471663 0.698587 0.108623 O\n0.380076 0.381909 0.160061 O\n0.524120 0.654130 0.580573 O\n0.633966 0.928919 0.629516 O\n0.350646 0.094799 0.059500 O\n0.628446 0.892564 0.912568 O\n0.357341 0.061971 0.360449 O\n0.432948 0.343600 0.422458 O\n0.618798 0.608525 0.825676 O\n0.520949 0.281291 0.870586 O\n0.245131 0.666137 0.317423 O\n0.245776 0.848545 0.678167 O\n0.029854 0.148111 0.567691 O\n0.155280 0.431496 0.646567 O\n0.139130 0.410351 0.911120 O\n0.115609 0.121155 0.824516 O\n0.023133 0.773985 0.866406 O\n",
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},
{
"id": "mp-1094365",
"created_at": "2022-09-04T14:45:18.027971Z",
"structure_string": "Mg6 Ti8\n1.0\n3.982449 -6.897805 0.000000\n3.982449 6.897805 0.000000\n0.000000 0.000000 4.894792\nMg Ti\n6 8\ndirect\n0.471468 0.378350 0.250000 Mg\n0.906881 0.528532 0.250000 Mg\n0.378350 0.906881 0.750000 Mg\n0.621650 0.093119 0.250000 Mg\n0.093119 0.471468 0.750000 Mg\n0.528532 0.621650 0.750000 Mg\n0.225805 0.181500 0.750000 Ti\n0.955695 0.774195 0.750000 Ti\n0.181500 0.955695 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.818500 0.044305 0.750000 Ti\n0.044305 0.225805 0.250000 Ti\n0.774195 0.818500 0.250000 Ti\n",
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"elements": [
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"density": 3.2650305303207348,
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"formula_full": "Mg6 Ti8",
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"spacegroup": 176
},
{
"id": "mp-19514",
"created_at": "2022-09-04T14:45:18.079249Z",
"structure_string": "Sr16 Cr8 O32\n1.0\n5.909835 0.000000 0.000000\n0.000000 10.121942 0.000000\n0.000000 0.000000 14.383786\nSr Cr O\n16 8 32\ndirect\n0.723716 0.775675 0.046278 Sr\n0.276284 0.275675 0.953722 Sr\n0.776284 0.775675 0.546278 Sr\n0.223716 0.275675 0.453722 Sr\n0.693518 0.414028 0.118780 Sr\n0.306482 0.914028 0.881220 Sr\n0.806482 0.414028 0.618780 Sr\n0.193518 0.914028 0.381220 Sr\n0.692359 0.140422 0.295196 Sr\n0.307641 0.640422 0.704804 Sr\n0.807641 0.140422 0.795196 Sr\n0.192359 0.640422 0.204804 Sr\n0.722783 0.502740 0.369554 Sr\n0.277217 0.002740 0.630446 Sr\n0.777217 0.502740 0.869554 Sr\n0.222783 0.002740 0.130446 Sr\n0.196849 0.288295 0.230687 Cr\n0.803151 0.788295 0.769313 Cr\n0.303151 0.288295 0.730687 Cr\n0.696849 0.788295 0.269313 Cr\n0.276208 0.626248 0.475500 Cr\n0.723792 0.126248 0.524500 Cr\n0.223792 0.626248 0.975500 Cr\n0.776208 0.126248 0.024500 Cr\n0.053816 0.508339 0.486905 O\n0.946184 0.008339 0.513095 O\n0.446184 0.508339 0.986905 O\n0.553816 0.008339 0.013095 O\n0.529905 0.558314 0.528672 O\n0.470095 0.058314 0.471328 O\n0.970095 0.558314 0.028672 O\n0.029905 0.058314 0.971328 O\n0.945615 0.846529 0.202192 O\n0.054385 0.346529 0.797808 O\n0.554385 0.846529 0.702192 O\n0.445615 0.346529 0.297808 O\n0.283240 0.771469 0.045180 O\n0.716760 0.271469 0.954820 O\n0.216760 0.771469 0.545180 O\n0.783240 0.271469 0.454820 O\n0.633097 0.643268 0.198415 O\n0.366903 0.143268 0.801585 O\n0.866903 0.643268 0.698415 O\n0.133097 0.143268 0.301585 O\n0.358080 0.678466 0.360996 O\n0.641920 0.178466 0.639004 O\n0.141920 0.678466 0.860996 O\n0.858080 0.178466 0.139004 O\n0.340843 0.253184 0.123933 O\n0.659157 0.753184 0.876067 O\n0.159157 0.253184 0.623933 O\n0.840843 0.753184 0.376067 O\n0.999213 0.423323 0.243390 O\n0.000787 0.923323 0.756610 O\n0.500787 0.423323 0.743390 O\n0.499213 0.923323 0.256610 O\n",
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],
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"formula_full": "Sr16 Cr8 O32",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:55.738000Z",
"spacegroup": 33
},
{
"id": "mp-1216940",
"created_at": "2022-09-04T14:45:18.026194Z",
"structure_string": "U2 Ga10 Co1 Ni1\n1.0\n4.248271 0.000000 0.000000\n0.000000 4.248271 0.000000\n0.000000 0.000000 13.617593\nU Ga Co Ni\n2 10 1 1\ndirect\n0.000000 0.000000 0.751165 U\n0.000000 0.000000 0.248835 U\n0.500000 0.000000 0.096099 Ga\n0.500000 0.000000 0.597678 Ga\n0.000000 0.500000 0.096099 Ga\n0.000000 0.500000 0.597678 Ga\n0.500000 0.000000 0.903901 Ga\n0.500000 0.000000 0.402322 Ga\n0.000000 0.500000 0.903901 Ga\n0.000000 0.500000 0.402322 Ga\n0.500000 0.500000 0.750499 Ga\n0.500000 0.500000 0.249501 Ga\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n",
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],
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"volume": 245.76768331596628,
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"formula_full": "U2 Ga10 Co1 Ni1",
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"formula_anonymous": "ABC2D10",
"energy": -70.33738755,
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{
"id": "mp-15548",
"created_at": "2022-09-04T14:45:18.038671Z",
"structure_string": "Na16 Zn8 Fe8 F56\n1.0\n3.737537 6.401737 0.000000\n-3.737537 6.401737 0.000000\n0.000000 4.133501 24.583150\nNa Zn Fe F\n16 8 8 56\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.213637 0.786363 0.750000 Na\n0.786363 0.213637 0.250000 Na\n0.203456 0.300643 0.751532 Na\n0.699357 0.796544 0.748468 Na\n0.796544 0.699357 0.248468 Na\n0.300643 0.203456 0.251532 Na\n0.861349 0.887098 0.878447 Na\n0.112902 0.138651 0.621553 Na\n0.138651 0.112902 0.121553 Na\n0.887098 0.861349 0.378447 Na\n0.386694 0.865399 0.374461 Zn\n0.134601 0.613306 0.125539 Zn\n0.613306 0.134601 0.625539 Zn\n0.865399 0.386694 0.874461 Zn\n0.385769 0.369238 0.371979 Zn\n0.630762 0.614231 0.128021 Zn\n0.614231 0.630762 0.628021 Zn\n0.369238 0.385769 0.871979 Zn\n0.888260 0.363578 0.374848 Fe\n0.636422 0.111740 0.125152 Fe\n0.111740 0.636422 0.625152 Fe\n0.363578 0.888260 0.874848 Fe\n0.247145 0.752855 0.250000 Fe\n0.752855 0.247145 0.750000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.814173 0.363709 0.454528 F\n0.636291 0.185827 0.045472 F\n0.185827 0.636291 0.545472 F\n0.363709 0.814173 0.954528 F\n0.969636 0.360486 0.295681 F\n0.639514 0.030364 0.204319 F\n0.030364 0.639514 0.704319 F\n0.360486 0.969636 0.795681 F\n0.139072 0.025971 0.209543 F\n0.974029 0.860928 0.290457 F\n0.860928 0.974029 0.790457 F\n0.025971 0.139072 0.709543 F\n0.793600 0.866527 0.468219 F\n0.133473 0.206400 0.031781 F\n0.206400 0.133473 0.531781 F\n0.866527 0.793600 0.968219 F\n0.306828 0.642136 0.399986 F\n0.357864 0.693172 0.100014 F\n0.693172 0.357864 0.600014 F\n0.642136 0.306828 0.899986 F\n0.456409 0.094700 0.346064 F\n0.361804 0.861821 0.294193 F\n0.905300 0.543591 0.153936 F\n0.094700 0.456409 0.846064 F\n0.698496 0.660902 0.359952 F\n0.339098 0.301504 0.140048 F\n0.301504 0.339098 0.640048 F\n0.660902 0.698496 0.859952 F\n0.073826 0.065898 0.391187 F\n0.934102 0.926174 0.108813 F\n0.926174 0.934102 0.608813 F\n0.065898 0.073826 0.891187 F\n0.255246 0.420953 0.952641 F\n0.579047 0.744754 0.547359 F\n0.744754 0.579047 0.047359 F\n0.420953 0.255246 0.452641 F\n0.474273 0.362088 0.790444 F\n0.637912 0.525727 0.709556 F\n0.525727 0.637912 0.209556 F\n0.362088 0.474273 0.290444 F\n0.270179 0.698543 0.858374 F\n0.301457 0.729821 0.641626 F\n0.729821 0.301457 0.141626 F\n0.698543 0.270179 0.358374 F\n0.461796 0.075380 0.890111 F\n0.924620 0.538204 0.609889 F\n0.538204 0.924620 0.109889 F\n0.075380 0.461796 0.390111 F\n0.863549 0.416804 0.954830 F\n0.583196 0.136451 0.545170 F\n0.136451 0.583196 0.045170 F\n0.416804 0.863549 0.454830 F\n0.861821 0.361804 0.794193 F\n0.638196 0.138179 0.705807 F\n0.138179 0.638196 0.205807 F\n0.543591 0.905300 0.653936 F\n",
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{
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"structure_string": "Na2 Mg2 S2 O14\n1.0\n7.206419 0.000000 0.000000\n0.000000 6.284395 0.000000\n0.000000 2.631392 7.054945\nNa Mg S O\n2 2 2 14\ndirect\n0.750000 0.735734 0.747337 Na\n0.250000 0.264266 0.252663 Na\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.825464 0.714856 S\n0.750000 0.174536 0.285144 S\n0.078657 0.808667 0.837318 O\n0.578657 0.191333 0.162682 O\n0.921343 0.191333 0.162682 O\n0.421343 0.808667 0.837318 O\n0.250000 0.637691 0.641987 O\n0.750000 0.362309 0.358013 O\n0.250000 0.050802 0.563242 O\n0.750000 0.949198 0.436758 O\n0.750000 0.872540 0.993075 O\n0.250000 0.127460 0.006925 O\n0.836481 0.313842 0.746152 O\n0.336481 0.686158 0.253848 O\n0.163519 0.686158 0.253848 O\n0.663519 0.313842 0.746152 O\n",
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{
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"structure_string": "U2 Cu1 S2 O22\n1.0\n6.864894 0.000000 0.000000\n3.302800 8.351407 0.000000\n3.113038 3.420627 8.146601\nU Cu S O\n2 1 2 22\ndirect\n0.115943 0.997009 0.802865 U\n0.884057 0.002991 0.197135 U\n0.000000 0.500000 0.500000 Cu\n0.674571 0.054583 0.610886 S\n0.325429 0.945417 0.389114 S\n0.206091 0.762677 0.872105 O\n0.793909 0.237323 0.127895 O\n0.042729 0.238253 0.689596 O\n0.957271 0.761747 0.310404 O\n0.170024 0.012053 0.006511 O\n0.829976 0.987947 0.993489 O\n0.490992 0.986287 0.733345 O\n0.509008 0.013713 0.266655 O\n0.739722 0.978722 0.484540 O\n0.260278 0.021278 0.515460 O\n0.857757 0.973955 0.698514 O\n0.142243 0.026045 0.301486 O\n0.621982 0.242804 0.542961 O\n0.378018 0.757196 0.457039 O\n0.729720 0.554108 0.663622 O\n0.270280 0.445892 0.336378 O\n0.042420 0.558228 0.668149 O\n0.957580 0.441772 0.331851 O\n0.836583 0.577085 0.744814 O\n0.163417 0.422915 0.255186 O\n0.405048 0.236607 0.929416 O\n0.594952 0.763393 0.070584 O\n",
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{
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{
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"structure_string": "Sr2 Li1 O12\n1.0\n4.490296 3.490763 1.246813\n-4.074274 2.901893 -1.021597\n0.737009 0.305368 8.136431\nSr Li O\n2 1 12\ndirect\n0.808675 0.890375 0.776267 Sr\n0.165504 0.109808 0.250427 Sr\n0.498006 0.044788 0.508846 Li\n0.347066 0.973818 0.893701 O\n0.844471 0.203371 0.552638 O\n0.815046 0.024907 0.102097 O\n0.142816 0.813932 0.478953 O\n0.288390 0.092237 0.791604 O\n0.888537 0.393443 0.695375 O\n0.599554 0.986151 0.225959 O\n0.108625 0.620793 0.336500 O\n0.507282 0.658322 0.555221 O\n0.431754 0.485596 0.920337 O\n0.461896 0.414721 0.456696 O\n0.504878 0.387738 0.019666 O\n",
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{
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{
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{
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"structure_string": "Ca6 Cr2 H1 N6\n1.0\n4.496401 2.595998 3.072821\n-4.496401 2.595998 3.072821\n0.000000 -5.191997 3.072821\nCa Cr H N\n6 2 1 6\ndirect\n0.625700 0.109022 0.786588 Ca\n0.109022 0.786588 0.625700 Ca\n0.786588 0.625700 0.109022 Ca\n0.374300 0.890978 0.213412 Ca\n0.890978 0.213412 0.374300 Ca\n0.213412 0.374300 0.890978 Ca\n0.621605 0.621605 0.621605 Cr\n0.378395 0.378395 0.378395 Cr\n0.000000 0.000000 0.000000 H\n0.725412 0.846528 0.471458 N\n0.846528 0.471458 0.725412 N\n0.471458 0.725412 0.846528 N\n0.274588 0.153472 0.528542 N\n0.153472 0.528542 0.274588 N\n0.528542 0.274588 0.153472 N\n",
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]
}