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{
"id": "mp-561050",
"created_at": "2022-09-04T14:41:16.590503Z",
"structure_string": "Ba8 Ca8 Si8 O32\n1.0\n5.691329 -9.857671 0.000000\n5.691329 9.857671 0.000000\n0.000000 0.000000 7.305209\nBa Ca Si O\n8 8 8 32\ndirect\n0.666042 0.833021 0.954810 Ba\n0.333958 0.166979 0.454810 Ba\n0.833021 0.166979 0.454810 Ba\n0.166979 0.333958 0.954810 Ba\n0.166979 0.833021 0.954810 Ba\n0.666667 0.333333 0.142880 Ba\n0.833021 0.666042 0.454810 Ba\n0.333333 0.666667 0.642880 Ba\n0.470822 0.941644 0.277710 Ca\n0.529178 0.058356 0.777710 Ca\n0.941644 0.470822 0.777710 Ca\n0.000000 0.000000 0.251604 Ca\n0.000000 0.000000 0.751604 Ca\n0.470822 0.529178 0.277710 Ca\n0.058356 0.529178 0.277710 Ca\n0.529178 0.470822 0.777710 Ca\n0.342603 0.171301 0.005421 Si\n0.171301 0.828699 0.505421 Si\n0.333333 0.666667 0.070211 Si\n0.828699 0.171301 0.005421 Si\n0.657397 0.828699 0.505421 Si\n0.171301 0.342603 0.505421 Si\n0.828699 0.657397 0.005421 Si\n0.666667 0.333333 0.570211 Si\n0.373993 0.186997 0.787897 O\n0.813003 0.626007 0.787897 O\n0.186997 0.813003 0.287897 O\n0.587944 0.175889 0.488215 O\n0.587944 0.412056 0.488215 O\n0.912657 0.825314 0.039430 O\n0.912657 0.087343 0.039430 O\n0.914388 0.590450 0.099352 O\n0.590450 0.914388 0.599352 O\n0.174686 0.087343 0.039430 O\n0.666667 0.333333 0.792752 O\n0.323938 0.409550 0.599352 O\n0.333333 0.666667 0.292752 O\n0.825314 0.912657 0.539430 O\n0.676062 0.085612 0.099352 O\n0.626007 0.813003 0.287897 O\n0.676062 0.590450 0.099352 O\n0.412056 0.587944 0.988215 O\n0.409550 0.085612 0.099352 O\n0.914388 0.323938 0.099352 O\n0.323938 0.914388 0.599352 O\n0.813003 0.186997 0.787897 O\n0.087343 0.174686 0.539430 O\n0.175889 0.587944 0.988215 O\n0.085612 0.409550 0.599352 O\n0.085612 0.676062 0.599352 O\n0.824111 0.412056 0.488215 O\n0.087343 0.912657 0.539430 O\n0.186997 0.373993 0.287897 O\n0.590450 0.676062 0.599352 O\n0.412056 0.824111 0.988215 O\n0.409550 0.323938 0.099352 O\n",
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],
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"formula_full": "Ba8 Ca8 Si8 O32",
"formula_reduced": "BaCaSiO4",
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"spacegroup": 186
},
{
"id": "mp-1111824",
"created_at": "2022-09-04T14:41:23.848675Z",
"structure_string": "Cs2 Na1 Lu1 Cl6\n1.0\n0.000000 5.409423 5.409423\n5.409423 0.000000 5.409423\n5.409423 5.409423 0.000000\nCs Na Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Lu\n0.760587 0.239413 0.239413 Cl\n0.239413 0.239413 0.760587 Cl\n0.239413 0.760587 0.760587 Cl\n0.239413 0.760587 0.239413 Cl\n0.760587 0.239413 0.760587 Cl\n0.760587 0.760587 0.239413 Cl\n",
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"elements": [
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"density": 3.5483371273301274,
"density_atomic": 0.03158763962407462,
"volume": 316.5795266442912,
"volume_molar": 19.06486471186092,
"formula_full": "Cs2 Na1 Lu1 Cl6",
"formula_reduced": "Cs2NaLuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.76243414,
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"updated_at": "2021-11-28T01:35:16.455000Z",
"spacegroup": 225
},
{
"id": "mp-1521423",
"created_at": "2022-09-04T14:41:20.710560Z",
"structure_string": "Sr2 Tb1 V1 O6\n1.0\n-0.000000 -4.118474 -4.118474\n4.118474 0.000000 -4.118474\n4.118474 -4.118474 -0.000000\nSr Tb V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 V\n0.730739 0.269261 0.269261 O\n0.269261 0.730739 0.730739 O\n0.730739 0.269261 0.730739 O\n0.269261 0.730739 0.269261 O\n0.730739 0.730739 0.269261 O\n0.269261 0.269261 0.730739 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07157494425944574,
"volume": 139.7136959513636,
"volume_molar": 8.413755431189538,
"formula_full": "Sr2 Tb1 V1 O6",
"formula_reduced": "Sr2TbVO6",
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"energy": -78.22675814,
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"updated_at": "2021-11-28T01:35:17.883000Z",
"spacegroup": 225
},
{
"id": "mp-22949",
"created_at": "2022-09-04T14:41:22.694646Z",
"structure_string": "Fe2 Bi2 O6\n1.0\n5.662175 -0.000007 0.000000\n-2.831093 4.904010 -0.000039\n0.000004 -3.269376 4.813235\nFe Bi O\n2 2 6\ndirect\n0.975380 0.950760 0.926132 Fe\n0.475381 0.950763 0.426137 Fe\n0.264616 0.529230 0.793797 Bi\n0.764613 0.529227 0.293792 Bi\n0.216244 0.907320 0.123599 O\n0.716244 0.907319 0.623597 O\n0.691077 0.907320 0.123598 O\n0.191075 0.907320 0.623598 O\n0.216255 0.432511 0.123585 O\n0.716255 0.432511 0.623584 O\n",
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"elements": [
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],
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"density": 7.773373896524185,
"density_atomic": 0.0748222829114486,
"volume": 133.6500252449514,
"volume_molar": 8.048592646026508,
"formula_full": "Fe2 Bi2 O6",
"formula_reduced": "FeBiO3",
"formula_anonymous": "ABC3",
"energy": -70.8161758,
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"updated_at": "2021-11-28T01:35:20.263000Z",
"spacegroup": 160
},
{
"id": "mp-558713",
"created_at": "2022-09-04T14:41:22.892820Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.675361 -4.633862 0.000000\n2.675361 4.633862 0.000000\n0.000000 0.000000 11.094602\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.833333 Al\n0.000000 0.500000 0.166667 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.666667 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.333333 Si\n0.785692 0.185513 0.084453 O\n0.600179 0.785692 0.417786 O\n0.185513 0.785692 0.582214 O\n0.399821 0.214308 0.417786 O\n0.785692 0.600179 0.248880 O\n0.814487 0.600179 0.751120 O\n0.185513 0.399821 0.751120 O\n0.399821 0.185513 0.915547 O\n0.214308 0.399821 0.248880 O\n0.214308 0.814487 0.084453 O\n0.814487 0.214308 0.582214 O\n0.600179 0.814487 0.915547 O\n",
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"elements": [
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],
"chemical_system": "Al-Li-O-Si",
"density": 2.2818816769420787,
"density_atomic": 0.0763399873969707,
"volume": 275.08519081617396,
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"formula_full": "Li3 Al3 Si3 O12",
"formula_reduced": "LiAlSiO4",
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"energy": -159.62542839,
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"spacegroup": 180
},
{
"id": "mp-1232705",
"created_at": "2022-09-04T14:41:19.528098Z",
"structure_string": "Cr4 Ag4 S8\n1.0\n2.942015 1.769991 0.863523\n-5.822440 6.981577 5.474997\n-0.024232 -3.471879 7.149165\nCr Ag S\n4 4 8\ndirect\n0.999784 0.497288 0.503108 Cr\n0.499159 0.752983 0.246481 Cr\n0.999757 0.997267 0.003087 Cr\n0.499150 0.252983 0.746429 Cr\n0.999513 0.154096 0.304619 Ag\n0.499082 0.403690 0.059601 Ag\n0.999523 0.654095 0.804659 Ag\n0.499099 0.903703 0.559550 Ag\n0.998449 0.269852 0.542069 S\n0.498946 0.523113 0.296919 S\n0.998464 0.769834 0.042119 S\n0.498928 0.023105 0.796882 S\n0.000363 0.230974 0.960252 S\n0.500511 0.483914 0.716684 S\n0.000373 0.730988 0.460292 S\n0.500498 0.983915 0.216649 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.063822870221421,
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"volume": 293.81066074252817,
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"formula_full": "Cr4 Ag4 S8",
"formula_reduced": "CrAgS2",
"formula_anonymous": "ABC2",
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"spacegroup": 6
},
{
"id": "mp-510638",
"created_at": "2022-09-04T14:41:19.631777Z",
"structure_string": "Mn2 Ga2 H8 O4 F10\n1.0\n5.928484 -0.000249 3.045677\n-4.025845 6.270311 0.542519\n-6.020219 -0.000439 4.424057\nMn Ga H O F\n2 2 8 4 10\ndirect\n0.499940 0.999977 0.000015 Mn\n0.999991 0.500004 0.499987 Mn\n0.000001 0.000002 0.499997 Ga\n0.000009 0.500005 0.000003 Ga\n0.214811 0.994266 0.199788 H\n0.520760 0.505746 0.300207 H\n0.785212 0.800194 0.005751 H\n0.479259 0.699807 0.494246 H\n0.785208 0.005746 0.800202 H\n0.479260 0.494259 0.699782 H\n0.214799 0.199814 0.994243 H\n0.520756 0.300207 0.505751 H\n0.722628 0.923025 0.923042 O\n0.376529 0.576954 0.576935 O\n0.277354 0.076967 0.076928 O\n0.623490 0.423060 0.423069 O\n0.064885 0.250032 0.250046 F\n0.935124 0.749964 0.749944 F\n0.321349 0.088819 0.658592 F\n0.073834 0.411344 0.841315 F\n0.678648 0.341388 0.911211 F\n0.926155 0.158710 0.588643 F\n0.678620 0.911197 0.341392 F\n0.926183 0.588650 0.158728 F\n0.321363 0.658596 0.088802 F\n0.073830 0.841266 0.411380 F\n",
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{
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"structure_string": "Zr8 H256 C80 I8 N40\n1.0\n14.987984 -0.000000 0.000000\n-0.000000 16.311163 0.000000\n0.000000 0.000000 17.765687\nZr H C I N\n8 256 80 8 40\ndirect\n0.884621 0.741302 0.916695 Zr\n0.384621 0.758698 0.083305 Zr\n0.115379 0.241302 0.583305 Zr\n0.615379 0.258698 0.416695 Zr\n0.115379 0.258698 0.083305 Zr\n0.615379 0.241302 0.916695 Zr\n0.884621 0.758698 0.416695 Zr\n0.384621 0.741302 0.583305 Zr\n0.946498 0.649548 0.077319 H\n0.446498 0.850452 0.922681 H\n0.053502 0.149548 0.422681 H\n0.553502 0.350452 0.577319 H\n0.053502 0.350452 0.922681 H\n0.553502 0.149548 0.077319 H\n0.946498 0.850452 0.577319 H\n0.446498 0.649548 0.422681 H\n0.975779 0.574093 0.008863 H\n0.475779 0.925907 0.991137 H\n0.024221 0.074093 0.491137 H\n0.524221 0.425907 0.508863 H\n0.024221 0.425907 0.991137 H\n0.524221 0.074093 0.008863 H\n0.975779 0.925907 0.508863 H\n0.475779 0.574093 0.491137 H\n0.900660 0.548484 0.083698 H\n0.400660 0.951516 0.916302 H\n0.099340 0.048484 0.416302 H\n0.599340 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},
{
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{
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},
{
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{
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}