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{
"id": "mp-849746",
"created_at": "2022-09-04T14:43:17.067882Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n4.593677 7.837536 0.000000\n-4.593677 7.837536 0.000000\n0.000000 0.080072 10.471602\nLi Mn B O\n6 12 12 36\ndirect\n0.716468 0.697698 0.323710 Li\n0.697698 0.716468 0.823710 Li\n0.945846 0.963994 0.084021 Li\n0.963994 0.945846 0.584021 Li\n0.405168 0.364824 0.331019 Li\n0.364824 0.405168 0.831019 Li\n0.747057 0.334930 0.874829 Mn\n0.924834 0.329725 0.123375 Mn\n0.334930 0.747057 0.374829 Mn\n0.948638 0.597398 0.621061 Mn\n0.329725 0.924834 0.623375 Mn\n0.597398 0.948638 0.121061 Mn\n0.357070 0.069858 0.879446 Mn\n0.069858 0.357070 0.379446 Mn\n0.747013 0.044607 0.365874 Mn\n0.598185 0.298094 0.606997 Mn\n0.298094 0.598185 0.106997 Mn\n0.044607 0.747013 0.865874 Mn\n0.960996 0.250319 0.634040 B\n0.695109 0.412942 0.356593 B\n0.412942 0.695109 0.856593 B\n0.250319 0.960996 0.134040 B\n0.953469 0.622314 0.127154 B\n0.411924 0.041727 0.369776 B\n0.622314 0.953469 0.627154 B\n0.702145 0.062149 0.891515 B\n0.041727 0.411924 0.869776 B\n0.628542 0.258191 0.124528 B\n0.062149 0.702145 0.391515 B\n0.258191 0.628542 0.624528 B\n0.721352 0.325554 0.062644 O\n0.862095 0.338273 0.304145 O\n0.800485 0.315948 0.693101 O\n0.944836 0.351759 0.933638 O\n0.596246 0.581372 0.360270 O\n0.325554 0.721352 0.562644 O\n0.581372 0.596246 0.860270 O\n0.315948 0.800485 0.193101 O\n0.338273 0.862095 0.804145 O\n0.949350 0.571392 0.810206 O\n0.083056 0.066377 0.124345 O\n0.783277 0.706595 0.146212 O\n0.970944 0.619724 0.431465 O\n0.066377 0.083056 0.624345 O\n0.351759 0.944836 0.433638 O\n0.706595 0.783277 0.646212 O\n0.366486 0.001413 0.078011 O\n0.571392 0.949350 0.310206 O\n0.449795 0.046072 0.663211 O\n0.619724 0.970944 0.931465 O\n0.001413 0.366486 0.578011 O\n0.994751 0.872252 0.394528 O\n0.324540 0.210537 0.368199 O\n0.700042 0.038982 0.574425 O\n0.718150 0.086338 0.157694 O\n0.872252 0.994751 0.894528 O\n0.210537 0.324540 0.868199 O\n0.046072 0.449795 0.163211 O\n0.602434 0.230745 0.852037 O\n0.464439 0.356382 0.151763 O\n0.641452 0.303078 0.405735 O\n0.356382 0.464439 0.651763 O\n0.038982 0.700042 0.074425 O\n0.230745 0.602434 0.352037 O\n0.086338 0.718150 0.657694 O\n0.303078 0.641452 0.905735 O\n",
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],
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"density_atomic": 0.08753078208266545,
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"volume_molar": 6.880026222446631,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -540.33631295,
"energy_per_atom": -8.186913832575756,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.018000Z",
"spacegroup": 9
},
{
"id": "mp-1223206",
"created_at": "2022-09-04T14:43:17.117853Z",
"structure_string": "La3 Mn8 Bi1 O20\n1.0\n5.830221 0.000000 0.000000\n0.000000 7.746061 0.000000\n0.000000 0.012952 8.790867\nLa Mn Bi O\n3 8 1 20\ndirect\n0.000000 0.643045 0.670706 La\n0.000000 0.852267 0.173427 La\n0.000000 0.146230 0.827479 La\n0.500000 0.094154 0.148661 Mn\n0.500000 0.908190 0.851181 Mn\n0.500000 0.586550 0.349004 Mn\n0.500000 0.407608 0.649281 Mn\n0.257431 0.499921 0.000803 Mn\n0.741822 0.001063 0.500169 Mn\n0.742569 0.499921 0.000803 Mn\n0.258178 0.001063 0.500169 Mn\n0.000000 0.347395 0.328374 Bi\n0.500000 0.349468 0.062968 O\n0.500000 0.651164 0.936697 O\n0.500000 0.850557 0.433244 O\n0.500000 0.151155 0.565577 O\n0.000000 0.344674 0.054526 O\n0.000000 0.653861 0.948620 O\n0.000000 0.847419 0.448646 O\n0.000000 0.156399 0.550094 O\n0.248577 0.102436 0.295559 O\n0.249780 0.903382 0.704669 O\n0.749427 0.596322 0.204307 O\n0.750459 0.403559 0.795362 O\n0.750220 0.903382 0.704669 O\n0.751423 0.102436 0.295559 O\n0.249541 0.403559 0.795362 O\n0.250573 0.596322 0.204307 O\n0.278416 0.498214 0.499151 O\n0.721649 0.000034 0.000736 O\n0.721584 0.498214 0.499151 O\n0.278351 0.000034 0.000736 O\n",
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"elements": [
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],
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"density": 5.793760588720809,
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"formula_full": "La3 Mn8 Bi1 O20",
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"updated_at": "2021-11-28T01:36:03.860000Z",
"spacegroup": 6
},
{
"id": "mp-753114",
"created_at": "2022-09-04T14:43:17.119955Z",
"structure_string": "Li3 Nb1 Fe3 O8\n1.0\n-3.480939 -4.184263 -2.565180\n5.289453 1.557997 -2.570484\n5.293810 -1.586455 2.562307\nLi Nb Fe O\n3 1 3 8\ndirect\n0.000004 0.499998 0.000004 Li\n0.000005 0.000003 0.499999 Li\n0.500003 0.500001 0.500005 Li\n0.999994 0.999994 0.999997 Nb\n0.499995 0.499993 0.999998 Fe\n0.499996 0.000005 0.499991 Fe\n0.000005 0.500003 0.500003 Fe\n0.743615 0.267023 0.269522 O\n0.238296 0.239592 0.237573 O\n0.765323 0.752332 0.243237 O\n0.767493 0.245434 0.750880 O\n0.232509 0.754567 0.249123 O\n0.234673 0.247668 0.756763 O\n0.761704 0.760406 0.762425 O\n0.256389 0.732980 0.730480 O\n",
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"volume": 156.62973859062214,
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"formula_full": "Li3 Nb1 Fe3 O8",
"formula_reduced": "Li3NbFe3O8",
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"spacegroup": 12
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{
"id": "mp-1176912",
"created_at": "2022-09-04T14:43:17.166070Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.761737 0.000000 0.000000\n4.843314 8.515435 0.000000\n0.030210 0.011352 13.944185\nLi V P O\n12 6 16 58\ndirect\n0.323433 0.909395 0.060000 Li\n0.766808 0.910080 0.560397 Li\n0.662009 0.662723 0.386834 Li\n0.670349 0.662454 0.887292 Li\n0.761834 0.328836 0.064475 Li\n0.102290 0.661946 0.438117 Li\n0.911813 0.327205 0.564843 Li\n0.234461 0.663968 0.938330 Li\n0.235945 0.101070 0.441090 Li\n0.666023 0.099463 0.941112 Li\n0.003603 0.003129 0.998999 Li\n0.995825 0.998929 0.499411 Li\n0.999862 0.567396 0.242967 V\n0.007460 0.434214 0.756192 V\n0.437808 0.563895 0.742554 V\n0.560726 0.433810 0.256435 V\n0.433316 0.000977 0.245830 V\n0.564725 0.000335 0.747043 V\n0.313167 0.906723 0.843334 P\n0.306237 0.781393 0.340466 P\n0.777394 0.906329 0.342851 P\n0.662930 0.665065 0.129247 P\n0.674208 0.662436 0.629079 P\n0.911167 0.781784 0.839607 P\n0.084776 0.688394 0.654033 P\n0.773300 0.316964 0.845190 P\n0.230080 0.685291 0.154707 P\n0.911879 0.316817 0.345319 P\n0.081399 0.222311 0.158348 P\n0.325820 0.335063 0.370967 P\n0.339969 0.334071 0.870747 P\n0.223261 0.086139 0.658608 P\n0.696261 0.222286 0.658168 P\n0.692140 0.085408 0.158202 P\n0.219337 0.010035 0.566538 O\n0.337271 0.923044 0.339979 O\n0.222509 0.773369 0.063936 O\n0.335180 0.739766 0.838859 O\n0.477719 0.893000 0.829487 O\n0.505409 0.813228 0.164303 O\n0.626846 0.892442 0.329681 O\n0.772707 0.009743 0.066299 O\n0.738647 0.921919 0.840718 O\n0.523490 0.668735 0.673572 O\n0.470570 0.630780 0.334539 O\n0.679163 0.811936 0.665041 O\n0.661501 0.657721 0.021623 O\n0.676547 0.658422 0.521324 O\n0.802765 0.676134 0.172801 O\n0.623657 0.479560 0.831389 O\n0.667420 0.514345 0.172847 O\n0.922793 0.738546 0.338424 O\n0.983008 0.803673 0.740947 O\n0.001249 0.774348 0.563198 O\n0.006277 0.791341 0.920534 O\n0.897635 0.630152 0.833231 O\n0.818252 0.511562 0.670745 O\n0.086708 0.659136 0.162079 O\n0.902824 0.478435 0.329538 O\n0.743474 0.345168 0.343388 O\n0.212383 0.800375 0.241999 O\n0.200818 0.792545 0.421464 O\n0.807742 0.203376 0.578422 O\n0.251288 0.662394 0.660658 O\n0.081400 0.534443 0.668760 O\n0.916192 0.341626 0.841700 O\n0.183477 0.487616 0.328333 O\n0.080610 0.378515 0.165658 O\n0.989128 0.204478 0.078440 O\n0.999959 0.233706 0.435492 O\n0.008015 0.202205 0.258441 O\n0.085394 0.255158 0.664135 O\n0.338193 0.481398 0.822946 O\n0.383559 0.530922 0.167958 O\n0.190318 0.334588 0.827280 O\n0.338692 0.347239 0.977027 O\n0.321263 0.337424 0.477527 O\n0.326045 0.186899 0.329254 O\n0.540497 0.378348 0.662348 O\n0.475813 0.336458 0.326551 O\n0.252712 0.080508 0.158400 O\n0.206767 0.996887 0.750659 O\n0.227291 0.988817 0.933119 O\n0.383399 0.083817 0.674570 O\n0.488242 0.183942 0.832659 O\n0.534123 0.083368 0.173615 O\n0.662587 0.254287 0.164430 O\n0.769388 0.232489 0.935474 O\n0.787541 0.203420 0.758503 O\n0.665741 0.080585 0.659124 O\n0.783311 0.987000 0.432515 O\n0.796477 0.995341 0.250407 O\n",
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{
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"structure_string": "Ca4 Ni4 S2 F12\n1.0\n-5.534853 -5.534853 0.000000\n-5.534853 0.000000 -5.534853\n0.000000 -5.534853 -5.534853\nCa Ni S F\n4 4 2 12\ndirect\n0.375000 0.375000 0.375000 Ca\n0.375000 0.375000 0.875000 Ca\n0.375000 0.875000 0.375000 Ca\n0.875000 0.375000 0.375000 Ca\n0.875000 0.875000 0.875000 Ni\n0.875000 0.875000 0.375000 Ni\n0.875000 0.375000 0.875000 Ni\n0.375000 0.875000 0.875000 Ni\n0.250000 0.250000 0.250000 S\n0.500000 0.500000 0.500000 S\n0.552646 0.947354 0.947354 F\n0.947354 0.552646 0.947354 F\n0.947354 0.947354 0.552646 F\n0.947354 0.552646 0.552646 F\n0.552646 0.947354 0.552646 F\n0.552646 0.552646 0.947354 F\n0.197354 0.802646 0.802646 F\n0.802646 0.197354 0.802646 F\n0.802646 0.802646 0.197354 F\n0.802646 0.197354 0.197354 F\n0.197354 0.802646 0.197354 F\n0.197354 0.197354 0.802646 F\n",
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{
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"structure_string": "Ba1 Eu1 Fe1 Cu1 O5\n1.0\n3.930390 0.000000 0.000000\n0.000000 3.930390 0.000000\n0.000000 0.000000 7.881022\nBa Eu Fe Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.024561 Ba\n0.000000 0.000000 0.499432 Eu\n0.500000 0.500000 0.748765 Fe\n0.500000 0.500000 0.276555 Cu\n0.000000 0.500000 0.687994 O\n0.500000 0.000000 0.687994 O\n0.000000 0.500000 0.304371 O\n0.500000 0.000000 0.304371 O\n0.500000 0.500000 0.984956 O\n",
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{
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{
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{
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"structure_string": "Li4 Mn2 F8\n1.0\n3.238136 0.000000 0.000000\n0.000000 5.236917 0.000000\n0.000000 4.077275 9.729954\nLi Mn F\n4 2 8\ndirect\n0.536652 0.336572 0.925577 Li\n0.535730 0.653415 0.577280 Li\n0.464270 0.653415 0.077280 Li\n0.463348 0.336572 0.425577 Li\n0.974401 0.995092 0.251048 Mn\n0.025599 0.995092 0.751048 Mn\n0.036874 0.243461 0.864941 F\n0.475148 0.738608 0.378142 F\n0.036033 0.772856 0.625246 F\n0.524852 0.738608 0.878142 F\n0.473599 0.252954 0.123236 F\n0.963126 0.243461 0.364941 F\n0.526401 0.252954 0.623236 F\n0.963967 0.772856 0.125246 F\n",
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"elements": [
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"density": 2.91478854220077,
"density_atomic": 0.08484895010354465,
"volume": 164.99909525003227,
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"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
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{
"id": "mp-1218274",
"created_at": "2022-09-04T14:43:17.071042Z",
"structure_string": "Sr1 La3 Mn1 O12\n1.0\n8.909350 -2.684796 0.000000\n8.909350 2.684796 0.000000\n8.100298 0.000000 4.579282\nSr La Mn O\n1 3 1 12\ndirect\n0.628263 0.628263 0.628263 Sr\n0.123797 0.123797 0.123797 La\n0.377566 0.377566 0.377566 La\n0.872400 0.872400 0.872400 La\n0.253460 0.253460 0.253460 Mn\n0.130737 0.622433 0.120275 O\n0.640896 0.113393 0.611607 O\n0.120275 0.130737 0.622433 O\n0.611607 0.640896 0.113393 O\n0.622433 0.120275 0.130737 O\n0.113393 0.611607 0.640896 O\n0.393756 0.337612 0.887572 O\n0.887517 0.866183 0.382535 O\n0.887572 0.393756 0.337612 O\n0.382535 0.887517 0.866183 O\n0.337612 0.887572 0.393756 O\n0.866183 0.382535 0.887517 O\n",
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"density": 5.694542785597967,
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"formula_full": "Sr1 La3 Mn1 O12",
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{
"id": "mp-1174060",
"created_at": "2022-09-04T14:43:17.079407Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n1.458959 6.361859 0.000000\n-1.458959 6.361859 0.000000\n0.000000 6.191435 7.683464\nLi Mn Co O\n5 1 2 8\ndirect\n0.875287 0.875287 0.382365 Li\n0.626085 0.626085 0.127698 Li\n0.373915 0.373915 0.872302 Li\n0.124713 0.124713 0.617635 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.768598 0.768598 0.735162 Co\n0.231402 0.231402 0.264838 Co\n0.819840 0.819840 0.071419 O\n0.557504 0.557504 0.834291 O\n0.303543 0.303543 0.578413 O\n0.074148 0.074148 0.304216 O\n0.925852 0.925852 0.695784 O\n0.696457 0.696457 0.421587 O\n0.442496 0.442496 0.165709 O\n0.180160 0.180160 0.928581 O\n",
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"formula_full": "Li5 Mn1 Co2 O8",
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{
"id": "mp-1180445",
"created_at": "2022-09-04T14:43:17.101962Z",
"structure_string": "Na4 Te2 O10\n1.0\n3.309652 -5.411332 0.000000\n3.309652 5.411332 0.000000\n0.000000 0.000000 9.205782\nNa Te O\n4 2 10\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.391401 0.608599 0.750000 Na\n0.608599 0.391401 0.250000 Na\n0.777391 0.222609 0.750000 Te\n0.222609 0.777391 0.250000 Te\n0.938375 0.061625 0.250000 O\n0.061625 0.938375 0.750000 O\n0.651151 0.940997 0.874562 O\n0.940997 0.651151 0.125438 O\n0.651151 0.940997 0.625438 O\n0.940997 0.651151 0.374562 O\n0.348849 0.059003 0.125438 O\n0.059003 0.348849 0.874562 O\n0.348849 0.059003 0.374562 O\n0.059003 0.348849 0.625438 O\n",
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"density": 2.553941640708434,
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]
}