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{
"id": "mp-1019518",
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"structure_string": "Ba4 Ca2 Si8 B4 O28\n1.0\n-5.527852 5.527852 5.204886\n5.527852 -5.527852 5.204886\n5.527852 5.527852 -5.204886\nBa Ca Si B O\n4 2 8 4 28\ndirect\n0.203800 0.794066 0.000000 Ba\n0.794066 0.203800 0.000000 Ba\n0.205934 0.205934 0.409734 Ba\n0.796200 0.796200 0.590266 Ba\n0.244624 0.244624 0.000000 Ca\n0.755376 0.755376 0.000000 Ca\n0.750723 0.035027 0.313290 Si\n0.721737 0.437433 0.686710 Si\n0.278263 0.964973 0.715696 Si\n0.249277 0.562567 0.284304 Si\n0.964973 0.278263 0.715696 Si\n0.562567 0.249277 0.284304 Si\n0.437433 0.721737 0.686710 Si\n0.035027 0.750723 0.313290 Si\n0.500000 0.666984 0.166984 B\n0.500000 0.333016 0.833016 B\n0.333016 0.500000 0.833016 B\n0.666984 0.500000 0.166984 B\n0.471924 0.659668 0.000000 O\n0.659668 0.471924 0.000000 O\n0.340332 0.340332 0.812256 O\n0.528076 0.528076 0.187744 O\n0.657541 0.843931 0.306449 O\n0.537482 0.351093 0.693551 O\n0.462518 0.156069 0.813611 O\n0.342459 0.648907 0.186389 O\n0.156069 0.462518 0.813611 O\n0.648907 0.342459 0.186389 O\n0.351093 0.537482 0.693551 O\n0.843931 0.657541 0.306449 O\n0.842527 0.042373 0.194212 O\n0.848161 0.648315 0.805788 O\n0.151839 0.957627 0.800154 O\n0.157473 0.351685 0.199846 O\n0.957627 0.151839 0.800154 O\n0.351685 0.157473 0.199846 O\n0.648315 0.848161 0.805788 O\n0.042373 0.842527 0.194212 O\n0.911810 0.177516 0.512524 O\n0.664993 0.399287 0.487476 O\n0.335007 0.822484 0.734294 O\n0.088190 0.600713 0.265706 O\n0.822484 0.335007 0.734294 O\n0.600713 0.088190 0.265706 O\n0.399287 0.664993 0.487476 O\n0.177516 0.911810 0.512524 O\n",
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"formula_full": "Ba4 Ca2 Si8 B4 O28",
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{
"id": "mp-1019519",
"created_at": "2022-09-04T14:47:58.873150Z",
"structure_string": "Ba4 Na2 O2\n1.0\n3.336190 -7.783747 0.000000\n3.336190 7.783747 0.000000\n0.000000 0.000000 6.977877\nBa Na O\n4 2 2\ndirect\n0.913506 0.086494 0.806325 Ba\n0.086494 0.913506 0.193675 Ba\n0.413506 0.586494 0.193675 Ba\n0.586494 0.413506 0.806325 Ba\n0.750000 0.250000 0.312067 Na\n0.250000 0.750000 0.687933 Na\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n",
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"formula_full": "Ba4 Na2 O2",
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},
{
"id": "mp-1019520",
"created_at": "2022-09-04T14:40:07.781262Z",
"structure_string": "Ba6 Ca4 Si4 N12\n1.0\n3.441999 5.074420 0.000000\n-3.441999 5.074420 0.000000\n0.000000 2.769314 13.152588\nBa Ca Si N\n6 4 4 12\ndirect\n0.596610 0.403390 0.750000 Ba\n0.403390 0.596610 0.250000 Ba\n0.202559 0.678661 0.992652 Ba\n0.321339 0.797441 0.507348 Ba\n0.797441 0.321339 0.007348 Ba\n0.678661 0.202559 0.492652 Ba\n0.909726 0.787408 0.718527 Ca\n0.212592 0.090274 0.781473 Ca\n0.090274 0.212592 0.281473 Ca\n0.787408 0.909726 0.218527 Ca\n0.072155 0.369447 0.579549 Si\n0.630553 0.927845 0.920451 Si\n0.927845 0.630553 0.420451 Si\n0.369447 0.072155 0.079549 Si\n0.016819 0.109595 0.630060 N\n0.890405 0.983181 0.869940 N\n0.983181 0.890405 0.369940 N\n0.109595 0.016819 0.130060 N\n0.803371 0.622128 0.553954 N\n0.377872 0.196629 0.946046 N\n0.196629 0.377872 0.446046 N\n0.622128 0.803371 0.053954 N\n0.230129 0.434415 0.660671 N\n0.565585 0.769871 0.839329 N\n0.769871 0.565585 0.339329 N\n0.434415 0.230129 0.160671 N\n",
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"formula_full": "Ba6 Ca4 Si4 N12",
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{
"id": "mp-1019521",
"created_at": "2022-09-04T14:47:28.761740Z",
"structure_string": "Ba12 Mg4 Ge4 N16\n1.0\n6.297235 0.000000 0.000000\n0.000000 10.254363 0.000000\n0.000000 0.000000 10.702427\nBa Mg Ge N\n12 4 4 16\ndirect\n0.114503 0.589740 0.344417 Ba\n0.385497 0.589740 0.655583 Ba\n0.114503 0.910260 0.155583 Ba\n0.385497 0.910260 0.844417 Ba\n0.885497 0.410260 0.655583 Ba\n0.614503 0.410260 0.344417 Ba\n0.885497 0.089740 0.844417 Ba\n0.614503 0.089740 0.155583 Ba\n0.750000 0.091145 0.500000 Ba\n0.750000 0.408855 0.000000 Ba\n0.250000 0.908855 0.500000 Ba\n0.250000 0.591145 0.000000 Ba\n0.661872 0.750000 0.250000 Mg\n0.838128 0.750000 0.750000 Mg\n0.338128 0.250000 0.750000 Mg\n0.161872 0.250000 0.250000 Mg\n0.750000 0.767268 0.500000 Ge\n0.750000 0.732732 0.000000 Ge\n0.250000 0.232732 0.500000 Ge\n0.250000 0.267268 0.000000 Ge\n0.527241 0.667061 0.416393 N\n0.972759 0.667061 0.583607 N\n0.527241 0.832939 0.083607 N\n0.972759 0.832939 0.916393 N\n0.472759 0.332939 0.583607 N\n0.027241 0.332939 0.416393 N\n0.472759 0.167061 0.916393 N\n0.027241 0.167061 0.083607 N\n0.868238 0.633283 0.135272 N\n0.631762 0.633283 0.864728 N\n0.868238 0.866717 0.364728 N\n0.631762 0.866717 0.635272 N\n0.131762 0.366717 0.864728 N\n0.368238 0.366717 0.135272 N\n0.131762 0.133284 0.635272 N\n0.368238 0.133284 0.364728 N\n",
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],
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"formula_full": "Ba12 Mg4 Ge4 N16",
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"energy": -207.13076346,
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"spacegroup": 52
},
{
"id": "mp-1019522",
"created_at": "2022-09-04T14:45:54.749851Z",
"structure_string": "Ba4 B20 O34\n1.0\n6.819941 0.000000 0.000000\n3.025403 9.667309 0.000000\n1.244166 2.200552 9.887497\nBa B O\n4 20 34\ndirect\n0.749209 0.019477 0.779344 Ba\n0.250791 0.980523 0.220656 Ba\n0.732447 0.477318 0.701017 Ba\n0.267553 0.522682 0.298983 Ba\n0.777583 0.799961 0.128246 B\n0.222417 0.200039 0.871754 B\n0.989233 0.733656 0.514848 B\n0.010767 0.266344 0.485152 B\n0.293043 0.292799 0.617371 B\n0.706957 0.707201 0.382629 B\n0.517920 0.767457 0.974978 B\n0.482080 0.232543 0.025022 B\n0.148561 0.754774 0.023832 B\n0.851439 0.245226 0.976168 B\n0.735696 0.503190 0.029913 B\n0.264304 0.496810 0.970087 B\n0.763392 0.995744 0.453215 B\n0.236608 0.004256 0.546785 B\n0.196177 0.613398 0.717866 B\n0.803823 0.386602 0.282134 B\n0.644224 0.252191 0.483473 B\n0.355776 0.747809 0.516527 B\n0.257478 0.888860 0.802163 B\n0.742522 0.111140 0.197837 B\n0.623713 0.625051 0.949865 O\n0.376287 0.374949 0.050135 O\n0.836027 0.395894 0.965289 O\n0.163973 0.604106 0.034711 O\n0.663100 0.230080 0.929669 O\n0.336900 0.769920 0.070331 O\n0.343438 0.681594 0.662572 O\n0.656562 0.318406 0.337428 O\n0.020756 0.635385 0.653616 O\n0.979244 0.364615 0.346384 O\n0.635516 0.103249 0.509738 O\n0.364484 0.896751 0.490262 O\n0.452348 0.863502 0.839995 O\n0.547652 0.136498 0.160005 O\n0.813250 0.258077 0.554372 O\n0.186750 0.741923 0.445628 O\n0.849102 0.869904 0.539441 O\n0.150898 0.130096 0.460559 O\n0.338417 0.219552 0.748527 O\n0.661583 0.780448 0.251473 O\n0.183292 0.984897 0.683831 O\n0.816708 0.015103 0.316169 O\n0.021382 0.198692 0.875649 O\n0.978618 0.801308 0.124351 O\n0.108209 0.838601 0.884851 O\n0.891791 0.161399 0.115149 O\n0.246095 0.507401 0.833694 O\n0.753905 0.492599 0.166306 O\n0.671357 0.828313 0.014243 O\n0.328643 0.171687 0.985757 O\n0.101083 0.332142 0.568957 O\n0.898917 0.667858 0.431043 O\n0.553137 0.662392 0.463757 O\n0.446863 0.337608 0.536243 O\n",
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"formula_full": "Ba4 B20 O34",
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{
"id": "mp-1019523",
"created_at": "2022-09-04T14:48:21.586864Z",
"structure_string": "Ba6 Na2 Y6 Si12 O40\n1.0\n2.794883 -11.979445 0.000000\n2.794883 11.979445 0.000000\n0.000000 0.000000 14.859885\nBa Na Y Si O\n6 2 6 12 40\ndirect\n0.009047 0.850281 0.250000 Ba\n0.850281 0.009047 0.750000 Ba\n0.688856 0.174197 0.886522 Ba\n0.174197 0.688856 0.113478 Ba\n0.688856 0.174197 0.613478 Ba\n0.174197 0.688856 0.386522 Ba\n0.475682 0.252857 0.750000 Na\n0.252857 0.475682 0.250000 Na\n0.615802 0.396935 0.029267 Y\n0.396935 0.615802 0.970733 Y\n0.615802 0.396935 0.470733 Y\n0.396935 0.615802 0.529267 Y\n0.997456 0.997456 0.000000 Y\n0.997456 0.997456 0.500000 Y\n0.637140 0.282277 0.250000 Si\n0.282277 0.637140 0.750000 Si\n0.115548 0.816057 0.943105 Si\n0.816057 0.115548 0.056895 Si\n0.115548 0.816057 0.556895 Si\n0.816057 0.115548 0.443105 Si\n0.441116 0.440355 0.861903 Si\n0.440355 0.441116 0.138097 Si\n0.441116 0.440355 0.638097 Si\n0.440355 0.441116 0.361903 Si\n0.101123 0.719583 0.750000 Si\n0.719583 0.101123 0.250000 Si\n0.959741 0.786334 0.963831 O\n0.786334 0.959741 0.036169 O\n0.959741 0.786334 0.536169 O\n0.786334 0.959741 0.463831 O\n0.918907 0.543496 0.969580 O\n0.543496 0.918907 0.030420 O\n0.918907 0.543496 0.530420 O\n0.543496 0.918907 0.469580 O\n0.452034 0.432365 0.750000 O\n0.432365 0.452034 0.250000 O\n0.199753 0.882439 0.835245 O\n0.882439 0.199753 0.164755 O\n0.199753 0.882439 0.664755 O\n0.882439 0.199753 0.335245 O\n0.786307 0.293526 0.250000 O\n0.293526 0.786307 0.750000 O\n0.668914 0.722249 0.894304 O\n0.722249 0.668914 0.105696 O\n0.668914 0.722249 0.605696 O\n0.722249 0.668914 0.394304 O\n0.369689 0.029458 0.000297 O\n0.029458 0.369689 0.999703 O\n0.369689 0.029458 0.499703 O\n0.029458 0.369689 0.500297 O\n0.747752 0.444396 0.161382 O\n0.444396 0.747752 0.838618 O\n0.747752 0.444396 0.338618 O\n0.444396 0.747752 0.661382 O\n0.283552 0.190105 0.110045 O\n0.190105 0.283552 0.889955 O\n0.283552 0.190105 0.389955 O\n0.190105 0.283552 0.610045 O\n0.344886 0.994388 0.250000 O\n0.994388 0.344886 0.750000 O\n0.422019 0.305313 0.909995 O\n0.305313 0.422019 0.090005 O\n0.422019 0.305313 0.590005 O\n0.305313 0.422019 0.409995 O\n0.815539 0.433570 0.750000 O\n0.433570 0.815539 0.250000 O\n",
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"formula_full": "Ba6 Na2 Y6 Si12 O40",
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{
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"structure_string": "Ba3 P6 N8 O6\n1.0\n3.737334 -6.473253 0.000000\n3.737334 6.473253 0.000000\n0.000000 0.000000 6.422765\nBa P N O\n3 6 8 6\ndirect\n0.333333 0.666667 0.615893 Ba\n0.666667 0.333333 0.384107 Ba\n0.000000 0.000000 0.500000 Ba\n0.599580 0.775916 0.101888 P\n0.176336 0.400420 0.101888 P\n0.224084 0.823664 0.101888 P\n0.400420 0.224084 0.898112 P\n0.823664 0.599580 0.898112 P\n0.775916 0.176336 0.898112 P\n0.333333 0.666667 0.070918 N\n0.666667 0.333333 0.929082 N\n0.671116 0.693446 0.903265 N\n0.022330 0.328884 0.903265 N\n0.306554 0.977670 0.903265 N\n0.328884 0.306554 0.096735 N\n0.977670 0.671116 0.096735 N\n0.693446 0.022330 0.096735 N\n0.632390 0.710144 0.319713 O\n0.077753 0.367610 0.319713 O\n0.289856 0.922247 0.319713 O\n0.367610 0.289856 0.680287 O\n0.922247 0.632390 0.680287 O\n0.710144 0.077753 0.680287 O\n",
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{
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