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{
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"results": [
{
"id": "mp-743659",
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"structure_string": "Sr3 La9 Mn11 Ni1 O36\n1.0\n5.578363 0.000000 0.000000\n-0.006741 9.584076 0.000000\n-0.001029 -0.018496 13.566957\nSr La Mn Ni O\n3 9 11 1 36\ndirect\n0.004935 0.831203 0.419514 Sr\n0.505760 0.335436 0.415713 Sr\n0.505722 0.002307 0.746676 Sr\n0.004654 0.167291 0.085483 La\n0.003803 0.497200 0.751907 La\n0.493426 0.996850 0.256189 La\n0.492575 0.666704 0.583624 La\n0.491202 0.332213 0.918937 La\n0.505140 0.666323 0.081560 La\n0.991745 0.503298 0.248911 La\n0.992466 0.167011 0.578704 La\n0.990358 0.834921 0.912620 La\n0.000419 0.167059 0.334054 Mn\n0.999039 0.834366 0.666408 Mn\n0.001980 0.832935 0.166397 Mn\n0.000176 0.499995 0.499519 Mn\n0.996998 0.166367 0.833066 Mn\n0.500541 0.333537 0.167223 Mn\n0.499764 0.666515 0.833381 Mn\n0.499565 0.000031 0.500132 Mn\n0.499712 0.999852 0.999809 Mn\n0.499354 0.666630 0.334264 Mn\n0.501361 0.332464 0.665987 Mn\n0.999401 0.500175 0.999967 Ni\n0.069628 0.669406 0.086797 O\n0.053459 0.331416 0.417697 O\n0.055543 0.998026 0.754447 O\n0.249695 0.386142 0.073714 O\n0.248012 0.062187 0.405784 O\n0.246506 0.719871 0.740057 O\n0.251160 0.771755 0.260110 O\n0.244233 0.441002 0.599642 O\n0.243566 0.108616 0.933012 O\n0.259177 0.221723 0.237196 O\n0.261850 0.556180 0.903779 O\n0.259940 0.890685 0.576942 O\n0.255636 0.941577 0.098445 O\n0.263549 0.601551 0.432021 O\n0.256943 0.275477 0.765740 O\n0.430113 0.501360 0.248141 O\n0.430136 0.166841 0.583914 O\n0.428926 0.830379 0.919948 O\n0.567912 0.167231 0.083037 O\n0.553141 0.835530 0.414401 O\n0.566819 0.500773 0.748445 O\n0.743421 0.726096 0.233757 O\n0.749904 0.395383 0.573039 O\n0.749916 0.062023 0.907093 O\n0.737698 0.443416 0.096157 O\n0.749560 0.104329 0.425489 O\n0.747124 0.770174 0.761897 O\n0.755824 0.891069 0.067570 O\n0.763099 0.566485 0.401648 O\n0.762597 0.232579 0.734167 O\n0.761447 0.277102 0.255025 O\n0.749773 0.613388 0.926210 O\n0.761644 0.941349 0.590871 O\n0.930636 0.002182 0.243874 O\n0.933621 0.665264 0.586650 O\n0.927696 0.330752 0.913237 O\n",
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"formula_full": "Sr3 La9 Mn11 Ni1 O36",
"formula_reduced": "Sr3La9Mn11NiO36",
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"energy": -505.66656113,
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"updated_at": "2021-11-28T01:36:19.885000Z",
"spacegroup": 1
},
{
"id": "mp-1106142",
"created_at": "2022-09-04T14:43:37.076769Z",
"structure_string": "Br4 N16\n1.0\n6.599258 0.000000 0.000000\n0.000000 6.719630 0.000000\n0.000000 0.000000 7.236995\nBr N\n4 16\ndirect\n0.177347 0.210031 0.016704 Br\n0.322653 0.789969 0.516704 Br\n0.822653 0.710031 0.483296 Br\n0.677347 0.289969 0.983296 Br\n0.148423 0.171328 0.510156 N\n0.351577 0.828672 0.010156 N\n0.851577 0.671328 0.989844 N\n0.648423 0.328672 0.489844 N\n0.316835 0.293658 0.502888 N\n0.183165 0.706342 0.002888 N\n0.683165 0.793658 0.997112 N\n0.816835 0.206342 0.497112 N\n0.983797 0.303213 0.503791 N\n0.516203 0.696787 0.003791 N\n0.016203 0.803213 0.996209 N\n0.483797 0.196787 0.496209 N\n0.114671 0.981501 0.521573 N\n0.385329 0.018499 0.021573 N\n0.885329 0.481501 0.978427 N\n0.614671 0.518499 0.478427 N\n",
"nsites": 20,
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"elements": [
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"density": 2.8133788689224892,
"density_atomic": 0.06232054679923832,
"volume": 320.92144609110585,
"volume_molar": 9.663170606316955,
"formula_full": "Br4 N16",
"formula_reduced": "BrN4",
"formula_anonymous": "AB4",
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"updated_at": "2021-11-28T01:36:23.465000Z",
"spacegroup": 19
},
{
"id": "mp-1519311",
"created_at": "2022-09-04T14:43:37.081097Z",
"structure_string": "Sr2 V1 W1 O6\n1.0\n0.000000 -4.042321 -4.042321\n4.042321 -0.000000 -4.042321\n4.042321 -4.042321 -0.000000\nSr V W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 -0.000000 V\n0.500000 0.500000 0.500000 W\n0.741467 0.258533 0.258533 O\n0.258533 0.741467 0.741467 O\n0.741467 0.258533 0.741467 O\n0.258533 0.741467 0.258533 O\n0.741467 0.741467 0.258533 O\n0.258533 0.258533 0.741467 O\n",
"nsites": 10,
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"elements": [
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"density": 6.360519499245032,
"density_atomic": 0.07569681575378127,
"volume": 132.1059532084805,
"volume_molar": 7.955606454554433,
"formula_full": "Sr2 V1 W1 O6",
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"updated_at": "2021-11-28T01:36:18.401000Z",
"spacegroup": 225
},
{
"id": "mp-556375",
"created_at": "2022-09-04T14:43:37.101517Z",
"structure_string": "Ba4 La2 Sb2 O12\n1.0\n6.181823 0.000000 0.000000\n0.000000 6.172725 0.000000\n0.000000 6.156337 8.749659\nBa La Sb O\n4 2 2 12\ndirect\n0.005188 0.750463 0.250562 Ba\n0.505188 0.249537 0.249438 Ba\n0.494812 0.750463 0.750562 Ba\n0.994812 0.249537 0.749438 Ba\n0.000000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.507931 0.232796 0.769183 O\n0.783881 0.753042 0.501580 O\n0.255205 0.788253 0.995138 O\n0.755205 0.211747 0.504862 O\n0.216119 0.246958 0.498420 O\n0.244795 0.788253 0.495138 O\n0.283881 0.246958 0.998420 O\n0.744795 0.211747 0.004862 O\n0.992069 0.232796 0.269183 O\n0.007931 0.767204 0.730817 O\n0.716119 0.753042 0.001580 O\n0.492069 0.767204 0.230817 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.279732972288347,
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"volume": 333.8755549402144,
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"formula_full": "Ba4 La2 Sb2 O12",
"formula_reduced": "Ba2LaSbO6",
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"energy": -145.67837811,
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"updated_at": "2021-11-28T01:36:22.578000Z",
"spacegroup": 14
},
{
"id": "mp-1042523",
"created_at": "2022-09-04T14:43:37.102275Z",
"structure_string": "Ca4 Ti6 O16\n1.0\n3.046403 -5.276525 0.000000\n3.046403 5.276525 0.000000\n0.000000 0.000000 10.619446\nCa Ti O\n4 6 16\ndirect\n0.666667 0.333333 0.023990 Ca\n0.333333 0.666667 0.523990 Ca\n0.666667 0.333333 0.428183 Ca\n0.333333 0.666667 0.928183 Ca\n0.673490 0.836745 0.245324 Ti\n0.836745 0.163255 0.745324 Ti\n0.163255 0.326510 0.245324 Ti\n0.836745 0.673490 0.745324 Ti\n0.326510 0.163255 0.745324 Ti\n0.163255 0.836745 0.245324 Ti\n0.843321 0.156679 0.156165 O\n0.686642 0.843321 0.656165 O\n0.156679 0.313358 0.656165 O\n0.843321 0.686642 0.156165 O\n0.313358 0.156679 0.156165 O\n0.156679 0.843321 0.656165 O\n0.523143 0.476857 0.849787 O\n0.046286 0.523143 0.349787 O\n0.476857 0.953714 0.349787 O\n0.523143 0.046286 0.849787 O\n0.000000 0.000000 0.343526 O\n0.000000 0.000000 0.843526 O\n0.333333 0.666667 0.143977 O\n0.953714 0.476857 0.849787 O\n0.476857 0.523143 0.349787 O\n0.666667 0.333333 0.643977 O\n",
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"elements": [
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"volume": 341.4029041034518,
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"formula_full": "Ca4 Ti6 O16",
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"energy": -224.566994,
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"spacegroup": 186
},
{
"id": "mp-1202046",
"created_at": "2022-09-04T14:43:37.236340Z",
"structure_string": "Sr8 P4 I4 O16\n1.0\n9.019828 0.000000 0.000000\n0.000000 8.540954 0.000000\n0.000000 3.532026 8.522013\nSr P I O\n8 4 4 16\ndirect\n0.304898 0.459106 0.148506 Sr\n0.804898 0.040894 0.851494 Sr\n0.695102 0.540894 0.851494 Sr\n0.195102 0.959106 0.148506 Sr\n0.328870 0.951443 0.752687 Sr\n0.828870 0.548557 0.247313 Sr\n0.671130 0.048557 0.247313 Sr\n0.171130 0.451443 0.752687 Sr\n0.053451 0.742692 0.955522 P\n0.553451 0.757308 0.044478 P\n0.946549 0.257308 0.044478 P\n0.446549 0.242692 0.955522 P\n0.903834 0.743627 0.506664 I\n0.403834 0.756373 0.493336 I\n0.096166 0.256373 0.493336 I\n0.596166 0.243627 0.506664 I\n0.082897 0.662025 0.137129 O\n0.582897 0.837975 0.862871 O\n0.917103 0.337975 0.862871 O\n0.417103 0.162025 0.137129 O\n0.111812 0.285931 0.072150 O\n0.611812 0.214069 0.927850 O\n0.888188 0.714069 0.927850 O\n0.388188 0.785931 0.072150 O\n0.665019 0.830923 0.129620 O\n0.165019 0.669077 0.870380 O\n0.334981 0.169077 0.870380 O\n0.834981 0.330923 0.129620 O\n0.417105 0.437228 0.895929 O\n0.917105 0.062772 0.104071 O\n0.582895 0.562772 0.104071 O\n0.082895 0.937228 0.895929 O\n",
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"volume": 656.5182923912105,
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"formula_full": "Sr8 P4 I4 O16",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:43:37.071314Z",
"structure_string": "Li12 Nb4 S16\n1.0\n-5.176707 5.176707 5.176707\n5.176707 -5.176707 5.176707\n5.176707 5.176707 -5.176707\nLi Nb S\n12 4 16\ndirect\n0.000000 0.499103 0.238647 Li\n0.499103 0.000000 0.238647 Li\n0.761353 0.260456 0.761353 Li\n0.739544 0.500897 0.500897 Li\n0.761353 0.761353 0.260456 Li\n0.238647 0.499103 0.000000 Li\n0.500897 0.500897 0.739544 Li\n0.499103 0.238647 0.000000 Li\n0.000000 0.238647 0.499103 Li\n0.500897 0.739544 0.500897 Li\n0.238647 0.000000 0.499103 Li\n0.260456 0.761353 0.761353 Li\n0.717660 0.000000 0.000000 Nb\n0.282340 0.282340 0.282340 Nb\n0.000000 0.717660 0.000000 Nb\n0.000000 0.000000 0.717660 Nb\n0.759247 0.244693 0.244693 S\n0.755307 0.514554 0.000000 S\n0.227979 0.000000 0.000000 S\n0.000000 0.227979 0.000000 S\n0.000000 0.000000 0.227979 S\n0.485446 0.485446 0.240753 S\n0.485446 0.240753 0.485446 S\n0.514554 0.000000 0.755307 S\n0.000000 0.514554 0.755307 S\n0.240753 0.485446 0.485446 S\n0.244693 0.759247 0.244693 S\n0.755307 0.000000 0.514554 S\n0.244693 0.244693 0.759247 S\n0.772021 0.772021 0.772021 S\n0.514554 0.755307 0.000000 S\n0.000000 0.755307 0.514554 S\n",
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"volume": 554.9076927924187,
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"formula_full": "Li12 Nb4 S16",
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"spacegroup": 217
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{
"id": "mp-1176715",
"created_at": "2022-09-04T14:43:37.131433Z",
"structure_string": "Li4 Fe4 S8\n1.0\n0.000000 4.870754 4.870754\n4.870754 0.000000 4.870754\n4.870754 4.870754 0.000000\nLi Fe S\n4 4 8\ndirect\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.861721 0.414838 0.861721 S\n0.861721 0.861721 0.414838 S\n0.861721 0.861721 0.861721 S\n0.414838 0.861721 0.861721 S\n0.388279 0.388279 0.388279 S\n0.835162 0.388279 0.388279 S\n0.388279 0.835162 0.388279 S\n0.388279 0.388279 0.835162 S\n",
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"volume": 231.10991786849482,
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"formula_full": "Li4 Fe4 S8",
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{
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{
"id": "mp-849321",
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"structure_string": "Li8 Mn4 Si16 O40\n1.0\n10.023851 0.000000 0.000000\n0.000000 7.116276 0.000000\n0.000000 5.932281 13.750809\nLi Mn Si O\n8 4 16 40\ndirect\n0.839607 0.967810 0.413664 Li\n0.087776 0.546345 0.757876 Li\n0.587776 0.453655 0.742124 Li\n0.339607 0.032190 0.086336 Li\n0.660393 0.967810 0.913664 Li\n0.412224 0.546345 0.257876 Li\n0.912224 0.453655 0.242124 Li\n0.160393 0.032190 0.586336 Li\n0.861899 0.792395 0.655634 Mn\n0.361899 0.207605 0.844366 Mn\n0.638101 0.792395 0.155634 Mn\n0.138101 0.207605 0.344366 Mn\n0.727116 0.644430 0.865010 Si\n0.448885 0.679107 0.835404 Si\n0.025862 0.091229 0.168877 Si\n0.267802 0.785393 0.460336 Si\n0.767802 0.214607 0.039664 Si\n0.525862 0.908771 0.331123 Si\n0.772884 0.644430 0.365010 Si\n0.051115 0.679107 0.335404 Si\n0.948885 0.320893 0.664596 Si\n0.227116 0.355570 0.634990 Si\n0.474138 0.091229 0.668877 Si\n0.232198 0.785393 0.960336 Si\n0.732198 0.214607 0.539664 Si\n0.974138 0.908771 0.831123 Si\n0.551115 0.320893 0.164596 Si\n0.272884 0.355570 0.134990 Si\n0.546924 0.158507 0.279408 O\n0.691246 0.277220 0.121378 O\n0.187624 0.969138 0.475271 O\n0.985704 0.186928 0.247268 O\n0.418965 0.276136 0.106050 O\n0.717711 0.649573 0.756866 O\n0.176047 0.178610 0.121202 O\n0.420104 0.852906 0.420848 O\n0.776458 0.419636 0.939512 O\n0.920104 0.147094 0.079152 O\n0.676047 0.821390 0.378798 O\n0.966720 0.551166 0.654979 O\n0.466720 0.448834 0.845021 O\n0.276458 0.580364 0.560488 O\n0.918965 0.723864 0.393950 O\n0.485704 0.813072 0.252732 O\n0.687624 0.030862 0.024729 O\n0.191246 0.722780 0.378622 O\n0.046924 0.841493 0.220592 O\n0.217711 0.350427 0.743134 O\n0.782289 0.649573 0.256866 O\n0.953076 0.158507 0.779408 O\n0.808754 0.277220 0.621378 O\n0.312376 0.969138 0.975271 O\n0.514296 0.186928 0.747268 O\n0.081035 0.276136 0.606050 O\n0.723542 0.419636 0.439512 O\n0.533280 0.551166 0.154979 O\n0.033280 0.448834 0.345021 O\n0.323953 0.178610 0.621202 O\n0.079896 0.852906 0.920848 O\n0.223542 0.580364 0.060488 O\n0.579896 0.147094 0.579152 O\n0.823953 0.821390 0.878798 O\n0.282289 0.350427 0.243134 O\n0.581035 0.723864 0.893950 O\n0.014296 0.813072 0.752732 O\n0.812376 0.030862 0.524729 O\n0.308754 0.722780 0.878622 O\n0.453076 0.841493 0.720592 O\n",
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{
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"structure_string": "Tb1 Cu1 Se2\n1.0\n4.102715 0.000000 0.000000\n-2.051357 3.553056 0.000000\n0.000000 0.000000 6.439926\nTb Cu Se\n1 1 2\ndirect\n0.000000 0.000000 0.802689 Tb\n0.666667 0.333333 0.186156 Cu\n0.333333 0.666667 0.073184 Se\n0.666667 0.333333 0.563972 Se\n",
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{
"id": "mp-771955",
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"structure_string": "Sr12 La4 Br36\n1.0\n7.269766 0.000000 0.000000\n0.000000 7.810688 0.000000\n0.000000 1.024266 30.644094\nSr La Br\n12 4 36\ndirect\n0.969830 0.672149 0.932988 Sr\n0.003478 0.703624 0.692173 Sr\n0.030170 0.672149 0.432988 Sr\n0.996522 0.703624 0.192173 Sr\n0.987909 0.316932 0.568760 Sr\n0.984854 0.283062 0.809232 Sr\n0.012091 0.316932 0.068760 Sr\n0.015146 0.283062 0.309232 Sr\n0.520738 0.214511 0.692096 Sr\n0.514970 0.177362 0.931715 Sr\n0.479262 0.214511 0.192096 Sr\n0.485030 0.177362 0.431715 Sr\n0.520735 0.795683 0.807001 La\n0.544767 0.820137 0.567437 La\n0.479265 0.795683 0.307001 La\n0.455233 0.820137 0.067437 La\n0.800386 0.984194 0.869646 Br\n0.821117 0.990093 0.751351 Br\n0.817811 0.998053 0.628840 Br\n0.199614 0.984194 0.369646 Br\n0.178883 0.990093 0.251351 Br\n0.709702 0.891671 0.991485 Br\n0.182189 0.998053 0.128840 Br\n0.326190 0.849542 0.894546 Br\n0.290298 0.891671 0.491485 Br\n0.393362 0.843752 0.706182 Br\n0.673810 0.849542 0.394546 Br\n0.606638 0.843752 0.206182 Br\n0.151743 0.642869 0.795545 Br\n0.200195 0.646004 0.599924 Br\n0.848257 0.642869 0.295545 Br\n0.799805 0.646004 0.099924 Br\n0.753452 0.584092 0.510270 Br\n0.683086 0.502340 0.868039 Br\n0.694996 0.506105 0.750831 Br\n0.701959 0.517339 0.628772 Br\n0.246548 0.584092 0.010270 Br\n0.316914 0.502340 0.368039 Br\n0.305004 0.506105 0.250831 Br\n0.298041 0.517339 0.128772 Br\n0.762033 0.395074 0.989460 Br\n0.237967 0.395074 0.489460 Br\n0.156766 0.344855 0.900190 Br\n0.119425 0.329028 0.699170 Br\n0.843234 0.344855 0.400190 Br\n0.880575 0.329028 0.199170 Br\n0.387001 0.154004 0.797048 Br\n0.350272 0.132587 0.599307 Br\n0.612999 0.154004 0.297048 Br\n0.649728 0.132587 0.099307 Br\n0.758290 0.074203 0.509805 Br\n0.241710 0.074203 0.009805 Br\n",
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}
]
}