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{
"id": "mp-1197485",
"created_at": "2022-09-04T14:40:37.084028Z",
"structure_string": "Bi8 W8 O36\n1.0\n5.452661 0.000000 0.000000\n0.000000 5.453150 0.000000\n0.000000 0.000000 24.558718\nBi W O\n8 8 36\ndirect\n0.644193 0.021802 0.289895 Bi\n0.355807 0.978198 0.789895 Bi\n0.855807 0.521802 0.789895 Bi\n0.144193 0.478198 0.289895 Bi\n0.642093 0.521774 0.395704 Bi\n0.357907 0.478226 0.895704 Bi\n0.857907 0.021774 0.895704 Bi\n0.142093 0.978226 0.395704 Bi\n0.680072 0.501452 0.170677 W\n0.319928 0.498548 0.670677 W\n0.819928 0.001452 0.670677 W\n0.180072 0.998548 0.170677 W\n0.307064 0.998482 0.016793 W\n0.692936 0.001518 0.516793 W\n0.192936 0.498482 0.516793 W\n0.807064 0.501518 0.016793 W\n0.413870 0.758553 0.342476 O\n0.586130 0.241447 0.842476 O\n0.086130 0.258553 0.842476 O\n0.913870 0.741447 0.342476 O\n0.413588 0.258818 0.343576 O\n0.586412 0.741182 0.843576 O\n0.086412 0.758818 0.843576 O\n0.913588 0.241182 0.343576 O\n0.242892 0.944957 0.093917 O\n0.757108 0.055043 0.593917 O\n0.257108 0.444957 0.593917 O\n0.742892 0.555043 0.093917 O\n0.414045 0.295691 0.161210 O\n0.585955 0.704309 0.661210 O\n0.085955 0.795691 0.661210 O\n0.914045 0.204309 0.161210 O\n0.570025 0.208185 0.027095 O\n0.429975 0.791815 0.527095 O\n0.929975 0.708185 0.527095 O\n0.070025 0.291815 0.027095 O\n0.273206 0.067572 0.941117 O\n0.726794 0.932428 0.441117 O\n0.226794 0.567572 0.441117 O\n0.773206 0.432428 0.941117 O\n0.492490 0.787193 0.181794 O\n0.507510 0.212807 0.681794 O\n0.007510 0.287193 0.681794 O\n0.992490 0.712807 0.181794 O\n0.498867 0.715941 0.006367 O\n0.501133 0.284059 0.506367 O\n0.001133 0.215941 0.506367 O\n0.998867 0.784059 0.006367 O\n0.717129 0.431653 0.246379 O\n0.282871 0.568347 0.746379 O\n0.782871 0.931653 0.746379 O\n0.217129 0.068347 0.246379 O\n",
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"spacegroup": 33
},
{
"id": "mp-780105",
"created_at": "2022-09-04T14:46:13.966381Z",
"structure_string": "Li3 Mn4 B4 O12\n1.0\n5.300254 0.000000 0.000000\n-2.310540 5.414817 0.000000\n-0.089383 -2.330188 8.711766\nLi Mn B O\n3 4 4 12\ndirect\n0.585108 0.317520 0.968265 Li\n0.917233 0.657570 0.531757 Li\n0.407066 0.679311 0.030594 Li\n0.540460 0.243021 0.306016 Mn\n0.035243 0.238736 0.788069 Mn\n0.953284 0.759929 0.206443 Mn\n0.452795 0.744572 0.693844 Mn\n0.557018 0.260823 0.638400 B\n0.939643 0.739449 0.865799 B\n0.058038 0.260093 0.128502 B\n0.446321 0.743879 0.368596 B\n0.605565 0.145788 0.752171 O\n0.716707 0.292626 0.522978 O\n0.832941 0.329741 0.141873 O\n0.356721 0.360142 0.662502 O\n0.128327 0.157741 0.236829 O\n0.772143 0.701122 0.980925 O\n0.219225 0.302968 0.009685 O\n0.873885 0.827458 0.744839 O\n0.658684 0.658673 0.362128 O\n0.166765 0.675807 0.858805 O\n0.289179 0.738519 0.488491 O\n0.388015 0.833028 0.246853 O\n",
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"volume": 250.02686062029036,
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"formula_full": "Li3 Mn4 B4 O12",
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"spacegroup": 1
},
{
"id": "mp-1206988",
"created_at": "2022-09-04T14:45:19.327134Z",
"structure_string": "Nb1 B1 Rh3\n1.0\n4.112569 0.000000 0.000000\n0.000000 4.112569 0.000000\n0.000000 0.000000 4.112569\nNb B Rh\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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"formula_full": "Nb1 B1 Rh3",
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},
{
"id": "mp-1272748",
"created_at": "2022-09-04T14:43:13.554117Z",
"structure_string": "Sr4 V2 Mo2 O12\n1.0\n0.000159 3.995146 4.000788\n-4.034689 -3.993805 3.999089\n4.034944 -3.993777 3.999371\nSr V Mo O\n4 2 2 12\ndirect\n0.496666 0.750175 0.251669 Sr\n0.496745 0.251676 0.750199 Sr\n0.001570 0.001358 0.495225 Sr\n0.001557 0.495223 0.001376 Sr\n0.997377 0.498501 0.498506 V\n0.999406 0.999586 0.999604 V\n0.500583 0.250053 0.250065 Mo\n0.500338 0.750442 0.750442 Mo\n0.002560 0.741563 0.261366 O\n0.002503 0.261372 0.741562 O\n0.498737 0.995099 0.504028 O\n0.498848 0.504077 0.995159 O\n0.251706 0.126619 0.126402 O\n0.255772 0.626674 0.626600 O\n0.754682 0.376643 0.376737 O\n0.740898 0.870939 0.871069 O\n0.249168 0.378111 0.378097 O\n0.245571 0.875127 0.875082 O\n0.752980 0.123174 0.123254 O\n0.752336 0.623588 0.623560 O\n",
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"formula_full": "Sr4 V2 Mo2 O12",
"formula_reduced": "Sr2VMoO6",
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"energy": -160.88491924,
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},
{
"id": "mp-818519",
"created_at": "2022-09-04T14:48:18.233624Z",
"structure_string": "Na1 Ca2 Fe5 Si8 O24\n1.0\n9.193082 5.089275 0.000000\n-9.193082 5.089275 0.000000\n0.000000 1.374877 5.154814\nNa Ca Fe Si O\n1 2 5 8 24\ndirect\n0.500000 0.500000 0.000000 Na\n0.275706 0.724294 0.500000 Ca\n0.724294 0.275706 0.500000 Ca\n0.078925 0.921075 0.500000 Fe\n0.921075 0.078925 0.500000 Fe\n0.177970 0.822030 0.000000 Fe\n0.822030 0.177970 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.805608 0.637998 0.299084 Si\n0.637998 0.805608 0.299084 Si\n0.194392 0.362002 0.700916 Si\n0.362002 0.194392 0.700916 Si\n0.881870 0.543286 0.802900 Si\n0.543286 0.881870 0.802900 Si\n0.118130 0.456714 0.197100 Si\n0.456714 0.118130 0.197100 Si\n0.974930 0.794685 0.221238 O\n0.794685 0.974930 0.221238 O\n0.025070 0.205315 0.778762 O\n0.205315 0.025070 0.778762 O\n0.050745 0.705564 0.717622 O\n0.705564 0.050745 0.717622 O\n0.949255 0.294436 0.282378 O\n0.294436 0.949255 0.282378 O\n0.896368 0.896368 0.719115 O\n0.103632 0.103632 0.280885 O\n0.877103 0.388963 0.790443 O\n0.388963 0.877103 0.790443 O\n0.122897 0.611037 0.209557 O\n0.611037 0.122897 0.209557 O\n0.786497 0.521798 0.101015 O\n0.521798 0.786497 0.101015 O\n0.213503 0.478202 0.898985 O\n0.478202 0.213503 0.898985 O\n0.769283 0.538921 0.595748 O\n0.538921 0.769283 0.595748 O\n0.230717 0.461079 0.404252 O\n0.461079 0.230717 0.404252 O\n0.662753 0.662753 0.287800 O\n0.337247 0.337247 0.712200 O\n",
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"density": 3.4117751003074055,
"density_atomic": 0.08292776173201355,
"volume": 482.34751746058936,
"volume_molar": 7.261911613460567,
"formula_full": "Na1 Ca2 Fe5 Si8 O24",
"formula_reduced": "NaCa2Fe5(SiO3)8",
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{
"id": "mp-1233426",
"created_at": "2022-09-04T14:42:18.131526Z",
"structure_string": "Ba2 Ca1 V2 Si4 O14\n1.0\n0.001742 0.001878 5.573414\n7.443087 0.163249 0.002622\n0.171135 7.741379 -2.784656\nBa Ca V Si O\n2 1 2 4 14\ndirect\n0.802962 0.758085 0.582182 Ba\n0.219290 0.241999 0.416461 Ba\n0.077045 0.500311 0.998736 Ca\n0.111313 0.793280 0.217555 V\n0.893804 0.205748 0.782444 V\n0.429227 0.521766 0.788764 Si\n0.638556 0.478318 0.210639 Si\n0.405321 0.962193 0.794182 Si\n0.610283 0.037691 0.205099 Si\n0.144730 0.438479 0.729989 O\n0.411693 0.561354 0.268828 O\n0.115383 0.042407 0.698758 O\n0.416177 0.956900 0.300571 O\n0.545341 0.500390 0.999752 O\n0.506589 0.999922 0.999630 O\n0.994111 0.784147 0.984820 O\n0.010283 0.216261 0.015110 O\n0.391770 0.743951 0.742140 O\n0.647527 0.256064 0.256876 O\n0.635909 0.438981 0.710878 O\n0.922543 0.561292 0.289558 O\n0.589336 0.048466 0.694576 O\n0.894304 0.951993 0.304638 O\n",
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],
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"formula_full": "Ba2 Ca1 V2 Si4 O14",
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{
"id": "mp-1222049",
"created_at": "2022-09-04T14:44:23.142406Z",
"structure_string": "Mg2 Ti6 Zn2 Ni2 O18\n1.0\n2.550183 -4.417046 0.000000\n2.550183 4.417046 0.000000\n0.000000 0.000000 14.064104\nMg Ti Zn Ni O\n2 6 2 2 18\ndirect\n0.333333 0.666667 0.313595 Mg\n0.000000 0.000000 0.646331 Mg\n0.000000 0.000000 0.855112 Ti\n0.666667 0.333333 0.189462 Ti\n0.333333 0.666667 0.523383 Ti\n0.333333 0.666667 0.809476 Ti\n0.000000 0.000000 0.145373 Ti\n0.666667 0.333333 0.476607 Ti\n0.666667 0.333333 0.973328 Zn\n0.333333 0.666667 0.024957 Zn\n0.000000 0.000000 0.351207 Ni\n0.666667 0.333333 0.684185 Ni\n0.962598 0.650288 0.088411 O\n0.630454 0.982560 0.420405 O\n0.297418 0.315987 0.753226 O\n0.687690 0.037402 0.088411 O\n0.352106 0.369546 0.420405 O\n0.018568 0.702582 0.753226 O\n0.349712 0.312310 0.088411 O\n0.017440 0.647894 0.420405 O\n0.684013 0.981432 0.753226 O\n0.704097 0.682936 0.247510 O\n0.371653 0.016856 0.580447 O\n0.037863 0.350000 0.912329 O\n0.978839 0.295903 0.247510 O\n0.645202 0.628347 0.580447 O\n0.312137 0.962137 0.912329 O\n0.317064 0.021161 0.247510 O\n0.983144 0.354798 0.580447 O\n0.650000 0.687863 0.912329 O\n",
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{
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"created_at": "2022-09-04T14:46:25.110019Z",
"structure_string": "Li2 Ti2 P2 C2 O14\n1.0\n6.336385 0.000000 0.000000\n0.000000 5.686126 0.000000\n0.000000 0.467426 8.579496\nLi Ti P C O\n2 2 2 2 14\ndirect\n0.895682 0.247754 0.165189 Li\n0.395682 0.752246 0.834811 Li\n0.774335 0.786296 0.338042 Ti\n0.274335 0.213704 0.661958 Ti\n0.276039 0.735633 0.456278 P\n0.776039 0.264367 0.543722 P\n0.736302 0.737815 0.055322 C\n0.236302 0.262185 0.944678 C\n0.579476 0.203071 0.642808 O\n0.766091 0.942304 0.120460 O\n0.268049 0.436875 0.835996 O\n0.768049 0.563125 0.164004 O\n0.471168 0.796126 0.355217 O\n0.782272 0.123170 0.394208 O\n0.971168 0.203874 0.644783 O\n0.282272 0.876830 0.605792 O\n0.079476 0.796929 0.357192 O\n0.275358 0.470000 0.507583 O\n0.678429 0.711387 0.920752 O\n0.178429 0.288613 0.079248 O\n0.775358 0.530000 0.492417 O\n0.266091 0.057696 0.879540 O\n",
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{
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},
{
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"elements": [
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],
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"density_atomic": 0.07243547557687668,
"volume": 441.77248434074266,
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"formula_full": "Li2 Al2 Si8 O20",
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{
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"structure_string": "Cs4 Ti2 Si12 O30\n1.0\n3.773462 6.805176 0.000000\n-3.773462 6.805176 0.000000\n0.000000 4.790230 14.727170\nCs Ti Si O\n4 2 12 30\ndirect\n0.858150 0.375703 0.590003 Cs\n0.141850 0.624297 0.409997 Cs\n0.375703 0.858150 0.090003 Cs\n0.624297 0.141850 0.909997 Cs\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.748961 0.603621 0.833531 Si\n0.804711 0.884082 0.643899 Si\n0.115918 0.195289 0.856101 Si\n0.603621 0.748961 0.333531 Si\n0.884082 0.804711 0.143899 Si\n0.271027 0.734363 0.854011 Si\n0.265637 0.728973 0.645989 Si\n0.195289 0.115918 0.356101 Si\n0.251039 0.396379 0.166469 Si\n0.734363 0.271027 0.354011 Si\n0.396379 0.251039 0.666469 Si\n0.728973 0.265637 0.145989 Si\n0.510723 0.655521 0.858963 O\n0.793353 0.713610 0.730632 O\n0.133008 0.969160 0.878477 O\n0.583035 0.199998 0.424969 O\n0.655521 0.510723 0.358963 O\n0.489277 0.344479 0.141037 O\n0.969160 0.133008 0.378477 O\n0.253310 0.746690 0.750000 O\n0.186906 0.340303 0.092024 O\n0.800002 0.416965 0.075031 O\n0.746690 0.253310 0.250000 O\n0.144374 0.249421 0.942631 O\n0.199998 0.583035 0.924969 O\n0.354503 0.884557 0.327709 O\n0.713610 0.793353 0.230632 O\n0.813094 0.659697 0.907976 O\n0.249421 0.144374 0.442631 O\n0.866992 0.030840 0.121523 O\n0.286390 0.206647 0.769368 O\n0.344479 0.489277 0.641037 O\n0.659697 0.813094 0.407976 O\n0.750579 0.855626 0.557369 O\n0.884557 0.354503 0.827709 O\n0.416965 0.800002 0.575031 O\n0.645497 0.115443 0.672291 O\n0.030840 0.866992 0.621523 O\n0.115443 0.645497 0.172291 O\n0.206647 0.286390 0.269368 O\n0.340303 0.186906 0.592024 O\n0.855626 0.750579 0.057369 O\n",
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{
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"structure_string": "Ba3 Si6 N2 O12\n1.0\n3.797845 -6.578061 0.000000\n3.797845 6.578061 0.000000\n0.000000 0.000000 6.595881\nBa Si N O\n3 6 2 12\ndirect\n0.333333 0.666667 0.101743 Ba\n0.666667 0.333333 0.898257 Ba\n0.000000 0.000000 0.000000 Ba\n0.407595 0.236212 0.390355 Si\n0.763788 0.171382 0.390355 Si\n0.828618 0.592405 0.390355 Si\n0.592405 0.763788 0.609645 Si\n0.236212 0.828618 0.609645 Si\n0.171382 0.407595 0.609645 Si\n0.333333 0.666667 0.562733 N\n0.666667 0.333333 0.437267 N\n0.638263 0.702042 0.827641 O\n0.297958 0.936221 0.827641 O\n0.063779 0.361737 0.827641 O\n0.361737 0.297958 0.172359 O\n0.702042 0.063779 0.172359 O\n0.936221 0.638263 0.172359 O\n0.696282 0.014738 0.588633 O\n0.985262 0.681544 0.588633 O\n0.318456 0.303718 0.588633 O\n0.303718 0.985262 0.411367 O\n0.014738 0.318456 0.411367 O\n0.681544 0.696282 0.411367 O\n",
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]
}