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{
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{
"id": "mp-989605",
"created_at": "2022-09-04T14:41:18.796594Z",
"structure_string": "Cs2 Rb1 In1 F6\n1.0\n0.000000 4.819259 4.819259\n4.819259 0.000000 4.819259\n4.819259 4.819259 0.000000\nCs Rb In F\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 Rb\n0.000000 0.000000 0.000000 In\n0.780571 0.219429 0.219429 F\n0.219429 0.219429 0.780571 F\n0.219429 0.780571 0.780571 F\n0.219429 0.780571 0.219429 F\n0.780571 0.219429 0.780571 F\n0.780571 0.780571 0.219429 F\n",
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"formula_full": "Cs2 Rb1 In1 F6",
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{
"id": "mp-1247655",
"created_at": "2022-09-04T14:41:18.861154Z",
"structure_string": "Sr1 Ca7 Ti2 Mn6 O22\n1.0\n7.768312 -0.032958 0.004135\n-0.033448 7.705405 0.001562\n0.004099 0.001614 7.671346\nSr Ca Ti Mn O\n1 7 2 6 22\ndirect\n0.252488 0.252022 0.236475 Sr\n0.251505 0.259539 0.734734 Ca\n0.247379 0.743228 0.233216 Ca\n0.251051 0.743986 0.725774 Ca\n0.754290 0.253371 0.250833 Ca\n0.752416 0.265685 0.721611 Ca\n0.750182 0.747007 0.249386 Ca\n0.750228 0.746543 0.695796 Ca\n0.991861 0.991229 0.980267 Ti\n0.508469 0.996031 0.005832 Ti\n0.001636 0.999826 0.501936 Mn\n0.993318 0.502334 0.005927 Mn\n0.001081 0.502271 0.494325 Mn\n0.500360 0.999205 0.496754 Mn\n0.506345 0.505273 0.991584 Mn\n0.501390 0.502993 0.507791 Mn\n0.959086 0.955277 0.756724 O\n0.026575 0.464742 0.251978 O\n0.967682 0.533974 0.751656 O\n0.471442 0.027984 0.256371 O\n0.529530 0.966045 0.756070 O\n0.537319 0.538524 0.750577 O\n0.240655 0.991019 0.003939 O\n0.248747 0.001494 0.536756 O\n0.257822 0.510321 0.992787 O\n0.253909 0.500524 0.524354 O\n0.756537 0.005768 0.062653 O\n0.754188 0.002019 0.462414 O\n0.738655 0.492820 0.063106 O\n0.746279 0.498497 0.463865 O\n0.998774 0.246332 0.982821 O\n0.999155 0.248804 0.527763 O\n0.993854 0.752651 0.054533 O\n0.006062 0.754311 0.452753 O\n0.497462 0.252767 0.984891 O\n0.502404 0.254905 0.523930 O\n0.503614 0.746285 0.052948 O\n0.496250 0.744392 0.454870 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.142517423904415,
"density_atomic": 0.08275572274861391,
"volume": 459.1827457713366,
"volume_molar": 7.277008235784957,
"formula_full": "Sr1 Ca7 Ti2 Mn6 O22",
"formula_reduced": "SrCa7Ti2Mn6O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -300.09416909000004,
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"updated_at": "2021-11-28T01:35:08.621000Z",
"spacegroup": 1
},
{
"id": "mp-1205852",
"created_at": "2022-09-04T14:41:18.883426Z",
"structure_string": "Tb4 Cl6\n1.0\n1.944255 7.853825 0.000000\n-1.944255 7.853825 0.000000\n0.000000 5.065446 9.035781\nTb Cl\n4 6\ndirect\n0.914044 0.914044 0.450423 Tb\n0.085956 0.085956 0.549577 Tb\n0.637785 0.637785 0.209055 Tb\n0.362215 0.362215 0.790945 Tb\n0.839074 0.839074 0.007394 Cl\n0.160926 0.160926 0.992606 Cl\n0.724531 0.724531 0.382920 Cl\n0.275469 0.275469 0.617080 Cl\n0.455510 0.455510 0.237508 Cl\n0.544490 0.544490 0.762492 Cl\n",
"nsites": 10,
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"elements": [
"Tb",
"Cl"
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"chemical_system": "Cl-Tb",
"density": 5.105397383180245,
"density_atomic": 0.036238470841039296,
"volume": 275.9498336413029,
"volume_molar": 16.618087408865097,
"formula_full": "Tb4 Cl6",
"formula_reduced": "Tb2Cl3",
"formula_anonymous": "A2B3",
"energy": -51.67708141,
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"energy_uncorrected": -47.99308141,
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"total_magnetization": 2.93e-05,
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"updated_at": "2021-11-28T01:35:14.597000Z",
"spacegroup": 12
},
{
"id": "mp-1205688",
"created_at": "2022-09-04T14:41:19.174511Z",
"structure_string": "Pr2 P4 Pt4\n1.0\n-2.155679 2.155679 9.688160\n2.155679 -2.155679 9.688160\n2.155679 2.155679 -9.688160\nPr P Pt\n2 4 4\ndirect\n0.374861 0.374861 0.000000 Pr\n0.625139 0.625139 0.000000 Pr\n0.069468 0.069468 0.000000 P\n0.930532 0.930532 0.000000 P\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.193150 0.193150 0.000000 Pt\n0.806850 0.806850 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 10,
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"elements": [
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"chemical_system": "P-Pr-Pt",
"density": 10.93657365656347,
"density_atomic": 0.05553036449693067,
"volume": 180.08165605598953,
"volume_molar": 10.844770810630756,
"formula_full": "Pr2 P4 Pt4",
"formula_reduced": "Pr(PPt)2",
"formula_anonymous": "AB2C2",
"energy": -65.22055149,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:13.512000Z",
"spacegroup": 139
},
{
"id": "mp-1249385",
"created_at": "2022-09-04T14:41:18.810055Z",
"structure_string": "Ba2 Ti2 Al1 Tl1 O7\n1.0\n3.838750 0.075567 -0.101248\n0.076207 3.845564 -0.100296\n-0.416454 -0.422822 14.571999\nBa Ti Al Tl O\n2 2 1 1 7\ndirect\n0.517537 0.523369 0.171423 Ba\n0.466180 0.465206 0.831530 Ba\n0.069017 0.075590 0.375787 Ti\n0.933268 0.925256 0.623355 Ti\n0.497859 0.497164 0.500543 Al\n0.988868 0.990988 0.999613 Tl\n0.029781 0.037207 0.254333 O\n0.121091 0.592501 0.418000 O\n0.584564 0.124895 0.417574 O\n0.419795 0.878585 0.581272 O\n0.514695 0.515461 0.002487 O\n0.888738 0.409504 0.579251 O\n0.968604 0.964275 0.744830 O\n",
"nsites": 13,
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"elements": [
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"Ti",
"Al",
"Tl",
"O"
],
"chemical_system": "Al-Ba-O-Ti-Tl",
"density": 5.5199942778250115,
"density_atomic": 0.060546297357277956,
"volume": 214.7117258597703,
"volume_molar": 9.946340276538992,
"formula_full": "Ba2 Ti2 Al1 Tl1 O7",
"formula_reduced": "Ba2Ti2AlTlO7",
"formula_anonymous": "ABC2D2E7",
"energy": -95.99353837,
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"updated_at": "2021-11-28T01:35:14.005000Z",
"spacegroup": 8
},
{
"id": "mp-767774",
"created_at": "2022-09-04T14:41:18.810948Z",
"structure_string": "Mn2 Fe3 Cu1 P6 O24\n1.0\n8.547376 -0.079558 -0.056156\n4.235795 7.424420 -0.056155\n4.235795 2.433772 7.014407\nMn Fe Cu P O\n2 3 1 6 24\ndirect\n0.999349 0.999349 0.999349 Mn\n0.499676 0.499676 0.499676 Mn\n0.144916 0.144916 0.144916 Fe\n0.353771 0.353771 0.353771 Fe\n0.645246 0.645246 0.645246 Fe\n0.854877 0.854877 0.854877 Cu\n0.045576 0.749887 0.454866 P\n0.454866 0.045576 0.749887 P\n0.749887 0.454866 0.045576 P\n0.249681 0.544470 0.954082 P\n0.544470 0.954082 0.249681 P\n0.954082 0.249681 0.544470 P\n0.109571 0.318216 0.503624 O\n0.318216 0.503624 0.109571 O\n0.058459 0.910145 0.257568 O\n0.503624 0.109571 0.318216 O\n0.016850 0.813202 0.609290 O\n0.243611 0.589573 0.437051 O\n0.257568 0.058459 0.910145 O\n0.437051 0.243611 0.589573 O\n0.183091 0.388768 0.993826 O\n0.589573 0.437051 0.243611 O\n0.089255 0.741529 0.944905 O\n0.388768 0.993826 0.183091 O\n0.609290 0.016850 0.813202 O\n0.910145 0.257568 0.058459 O\n0.409456 0.559826 0.756548 O\n0.813202 0.609290 0.016850 O\n0.559826 0.756548 0.409456 O\n0.741529 0.944905 0.089255 O\n0.756548 0.409456 0.559826 O\n0.993826 0.183091 0.388768 O\n0.496873 0.888791 0.683577 O\n0.944905 0.089255 0.741529 O\n0.683577 0.496873 0.888791 O\n0.888791 0.683577 0.496873 O\n",
"nsites": 36,
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"elements": [
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"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-Mn-O-P",
"density": 3.3618673110464425,
"density_atomic": 0.08002358015101371,
"volume": 449.86740073443167,
"volume_molar": 7.525457807105765,
"formula_full": "Mn2 Fe3 Cu1 P6 O24",
"formula_reduced": "Mn2Fe3Cu(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -279.64428978,
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"updated_at": "2021-11-28T01:35:27.210000Z",
"spacegroup": 146
},
{
"id": "mp-1228216",
"created_at": "2022-09-04T14:41:18.812170Z",
"structure_string": "Ba6 Pr2 Ir2 Ru2 O18\n1.0\n3.016423 -5.224598 0.000000\n3.016423 5.224598 0.000000\n0.000000 0.000000 15.007620\nBa Pr Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.250320 Ba\n0.000000 0.000000 0.750320 Ba\n0.333333 0.666667 0.599349 Ba\n0.666667 0.333333 0.399706 Ba\n0.666667 0.333333 0.099349 Ba\n0.333333 0.666667 0.899706 Ba\n0.000000 0.000000 0.498957 Pr\n0.000000 0.000000 0.998957 Pr\n0.333333 0.666667 0.333036 Ir\n0.666667 0.333333 0.833036 Ir\n0.666667 0.333333 0.665572 Ru\n0.333333 0.666667 0.165572 Ru\n0.489909 0.510091 0.249232 O\n0.489909 0.979819 0.249232 O\n0.020181 0.510091 0.249232 O\n0.510091 0.489909 0.749232 O\n0.510091 0.020181 0.749232 O\n0.979819 0.489909 0.749232 O\n0.179681 0.820319 0.092209 O\n0.179681 0.359361 0.092209 O\n0.640639 0.820319 0.092209 O\n0.820904 0.179096 0.909578 O\n0.820904 0.641808 0.909578 O\n0.358192 0.179096 0.909578 O\n0.820319 0.179681 0.592209 O\n0.820319 0.640639 0.592209 O\n0.359361 0.179681 0.592209 O\n0.179096 0.820904 0.409578 O\n0.179096 0.358192 0.409578 O\n0.641808 0.820904 0.409578 O\n",
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"density": 6.951876096572384,
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"volume": 473.0281034556319,
"volume_molar": 9.495472741485527,
"formula_full": "Ba6 Pr2 Ir2 Ru2 O18",
"formula_reduced": "Ba3PrIrRuO9",
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{
"id": "mp-31480",
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"structure_string": "Ca12 Ga8 Pd8\n1.0\n5.826470 0.000000 0.000000\n0.000000 7.970730 0.000000\n0.000000 0.000000 13.974645\nCa Ga Pd\n12 8 8\ndirect\n0.140295 0.606393 0.099410 Ca\n0.140295 0.893607 0.900590 Ca\n0.859705 0.106393 0.400590 Ca\n0.859705 0.393607 0.599410 Ca\n0.859705 0.393607 0.900590 Ca\n0.859705 0.106393 0.099410 Ca\n0.140295 0.893607 0.599410 Ca\n0.140295 0.606393 0.400590 Ca\n0.365454 0.256102 0.250000 Ca\n0.365454 0.243898 0.750000 Ca\n0.634546 0.756102 0.250000 Ca\n0.634546 0.743898 0.750000 Ca\n0.371583 0.250000 0.000000 Ga\n0.628417 0.750000 0.500000 Ga\n0.628417 0.750000 0.000000 Ga\n0.371583 0.250000 0.500000 Ga\n0.853169 0.405692 0.250000 Ga\n0.853169 0.094308 0.750000 Ga\n0.146831 0.905692 0.250000 Ga\n0.146831 0.594308 0.750000 Ga\n0.633378 0.467372 0.092103 Pd\n0.633378 0.032628 0.907897 Pd\n0.366622 0.967372 0.407897 Pd\n0.366622 0.532628 0.592103 Pd\n0.366622 0.532628 0.907897 Pd\n0.366622 0.967372 0.092103 Pd\n0.633378 0.032628 0.592103 Pd\n0.633378 0.467372 0.407897 Pd\n",
"nsites": 28,
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"elements": [
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"formula_full": "Ca12 Ga8 Pd8",
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{
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"created_at": "2022-09-04T14:41:20.069706Z",
"structure_string": "Dy2 Co2 Ni2\n1.0\n-2.495630 2.509174 3.580140\n2.495630 -2.509174 3.580140\n2.495630 2.509174 -3.580140\nDy Co Ni\n2 2 2\ndirect\n0.372540 0.122540 0.250000 Dy\n0.627460 0.877460 0.750000 Dy\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
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{
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{
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}