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{
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{
"id": "mp-1195212",
"created_at": "2022-09-04T14:39:33.397809Z",
"structure_string": "Rb16 Si40 Ni8 O96\n1.0\n0.000000 0.000000 13.898192\n13.633839 0.000000 0.000000\n-0.000000 13.808607 0.000000\nRb Si Ni O\n16 40 8 96\ndirect\n0.369459 0.627803 0.135619 Rb\n0.630541 0.127803 0.364381 Rb\n0.130541 0.372197 0.635619 Rb\n0.869459 0.872197 0.864381 Rb\n0.630541 0.372197 0.864381 Rb\n0.369459 0.872197 0.635619 Rb\n0.869459 0.627803 0.364381 Rb\n0.130541 0.127803 0.135619 Rb\n0.106212 0.875463 0.372974 Rb\n0.893788 0.375463 0.127026 Rb\n0.393788 0.124537 0.872974 Rb\n0.606212 0.624537 0.627026 Rb\n0.893788 0.124537 0.627026 Rb\n0.106212 0.624537 0.872974 Rb\n0.606212 0.875463 0.127026 Rb\n0.393788 0.375463 0.372974 Rb\n0.901882 0.634806 0.665495 Si\n0.098118 0.134806 0.834505 Si\n0.598118 0.365194 0.165495 Si\n0.401882 0.865194 0.334505 Si\n0.098118 0.365194 0.334505 Si\n0.901882 0.865194 0.165495 Si\n0.401882 0.634806 0.834505 Si\n0.598118 0.134806 0.665495 Si\n0.859064 0.087278 0.118589 Si\n0.140936 0.587278 0.381411 Si\n0.640936 0.912722 0.618589 Si\n0.359064 0.412722 0.881411 Si\n0.140936 0.912722 0.881411 Si\n0.859064 0.412722 0.618589 Si\n0.359064 0.087278 0.381411 Si\n0.640936 0.587278 0.118589 Si\n0.395506 0.168444 0.584215 Si\n0.604494 0.668444 0.915785 Si\n0.104494 0.831556 0.084215 Si\n0.895506 0.331556 0.415785 Si\n0.604494 0.831556 0.415785 Si\n0.395506 0.331556 0.084215 Si\n0.895506 0.168444 0.915785 Si\n0.104494 0.668444 0.584215 Si\n0.683748 0.402887 0.368095 Si\n0.316252 0.902887 0.131905 Si\n0.816252 0.597113 0.868095 Si\n0.183748 0.097113 0.631905 Si\n0.316252 0.597113 0.631905 Si\n0.683748 0.097113 0.868095 Si\n0.183748 0.402887 0.131905 Si\n0.816252 0.902887 0.368095 Si\n0.140110 0.340299 0.921412 Si\n0.859890 0.840299 0.578588 Si\n0.359890 0.659701 0.421412 Si\n0.640110 0.159701 0.078588 Si\n0.859890 0.659701 0.078588 Si\n0.140110 0.159701 0.421412 Si\n0.640110 0.340299 0.578588 Si\n0.359890 0.840299 0.921412 Si\n0.576924 0.883799 0.841328 Ni\n0.423076 0.383799 0.658672 Ni\n0.923076 0.116201 0.341328 Ni\n0.076924 0.616201 0.158672 Ni\n0.423076 0.116201 0.158672 Ni\n0.576924 0.616201 0.341328 Ni\n0.076924 0.883799 0.658672 Ni\n0.923076 0.383799 0.841328 Ni\n0.352960 0.966809 0.369460 O\n0.647040 0.466809 0.130540 O\n0.147040 0.033191 0.869460 O\n0.852960 0.533191 0.630540 O\n0.647040 0.033191 0.630540 O\n0.352960 0.533191 0.869460 O\n0.852960 0.966809 0.130540 O\n0.147040 0.466809 0.369460 O\n0.085979 0.602045 0.486624 O\n0.914021 0.102045 0.013376 O\n0.414021 0.397955 0.986624 O\n0.585979 0.897955 0.513376 O\n0.914021 0.397955 0.513376 O\n0.085979 0.897955 0.986624 O\n0.585979 0.602045 0.013376 O\n0.414021 0.102045 0.486624 O\n0.019471 0.867604 0.161639 O\n0.980529 0.367604 0.338361 O\n0.480529 0.132396 0.661639 O\n0.519471 0.632396 0.838361 O\n0.980529 0.132396 0.838361 O\n0.019471 0.632396 0.661639 O\n0.519471 0.867604 0.338361 O\n0.480529 0.367604 0.161639 O\n0.895094 0.216760 0.438710 O\n0.104906 0.716760 0.061290 O\n0.604906 0.783240 0.938710 O\n0.395094 0.283240 0.561290 O\n0.104906 0.783240 0.561290 O\n0.895094 0.283240 0.938710 O\n0.395094 0.216760 0.061290 O\n0.604906 0.716760 0.438710 O\n0.128450 0.155317 0.722083 O\n0.871550 0.655317 0.777917 O\n0.371550 0.844683 0.222083 O\n0.628450 0.344683 0.277917 O\n0.871550 0.844683 0.277917 O\n0.128450 0.344683 0.222083 O\n0.628450 0.155317 0.777917 O\n0.371550 0.655317 0.722083 O\n0.752491 0.878633 0.606443 O\n0.247509 0.378633 0.893557 O\n0.747509 0.121367 0.106443 O\n0.252491 0.621367 0.393557 O\n0.247509 0.121367 0.393557 O\n0.752491 0.621367 0.106443 O\n0.252491 0.878633 0.893557 O\n0.747509 0.378633 0.606443 O\n0.821399 0.480411 0.866298 O\n0.178601 0.980411 0.633702 O\n0.678601 0.519589 0.366298 O\n0.321399 0.019589 0.133702 O\n0.178601 0.519589 0.133702 O\n0.821399 0.019589 0.366298 O\n0.321399 0.480411 0.633702 O\n0.678601 0.980411 0.866298 O\n0.627209 0.148957 0.960091 O\n0.372791 0.648957 0.539909 O\n0.872791 0.851043 0.460091 O\n0.127209 0.351043 0.039909 O\n0.372791 0.851043 0.039909 O\n0.627209 0.351043 0.460091 O\n0.127209 0.148957 0.539909 O\n0.872791 0.648957 0.960091 O\n0.563198 0.398362 0.642428 O\n0.436802 0.898362 0.857572 O\n0.936802 0.601638 0.142428 O\n0.063198 0.101638 0.357572 O\n0.436802 0.601638 0.357572 O\n0.563198 0.101638 0.142428 O\n0.063198 0.398362 0.857572 O\n0.936802 0.898362 0.642428 O\n0.358844 0.719391 0.905600 O\n0.641156 0.219391 0.594400 O\n0.141156 0.280609 0.405600 O\n0.858844 0.780609 0.094400 O\n0.641156 0.280609 0.094400 O\n0.358844 0.780609 0.405600 O\n0.858844 0.719391 0.594400 O\n0.141156 0.219391 0.905600 O\n0.584325 0.644669 0.201893 O\n0.415675 0.144669 0.298107 O\n0.915675 0.355331 0.701893 O\n0.084325 0.855331 0.798107 O\n0.415675 0.355331 0.798107 O\n0.584325 0.855331 0.701893 O\n0.084325 0.644669 0.298107 O\n0.915675 0.144669 0.201893 O\n0.296509 0.367809 0.138812 O\n0.703491 0.867809 0.361188 O\n0.203491 0.632191 0.638812 O\n0.796509 0.132191 0.861188 O\n0.703491 0.632191 0.861188 O\n0.296509 0.132191 0.638812 O\n0.796509 0.367809 0.361188 O\n0.203491 0.867809 0.138812 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Rb-Si",
"density": 2.853560981172983,
"density_atomic": 0.061149603430894865,
"volume": 2616.533730767623,
"volume_molar": 9.848209018731605,
"formula_full": "Rb16 Si40 Ni8 O96",
"formula_reduced": "Rb2Si5NiO12",
"formula_anonymous": "AB2C5D12",
"energy": -1217.53376274,
"energy_per_atom": -7.609586017124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.25376274,
"band_gap": 3.8397,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.154000Z",
"spacegroup": 61
},
{
"id": "mp-777863",
"created_at": "2022-09-04T14:42:25.680548Z",
"structure_string": "Li24 Mn4 V12 P24 O96\n1.0\n10.241685 0.091026 -0.001309\n-3.328160 9.650697 0.043792\n-0.002091 0.075128 16.679396\nLi Mn V P O\n24 4 12 24 96\ndirect\n0.060029 0.938755 0.813362 Li\n0.062726 0.437736 0.687727 Li\n0.189386 0.812699 0.438435 Li\n0.249414 0.500043 0.875945 Li\n0.249365 0.499633 0.376078 Li\n0.311005 0.688945 0.061016 Li\n0.184306 0.310699 0.062222 Li\n0.439647 0.561362 0.686475 Li\n0.250332 0.001955 0.624284 Li\n0.562077 0.939102 0.187319 Li\n0.313252 0.188154 0.437742 Li\n0.250469 0.999747 0.123809 Li\n0.688327 0.811693 0.562142 Li\n0.437767 0.063248 0.812607 Li\n0.562211 0.436604 0.313513 Li\n0.814116 0.689434 0.937870 Li\n0.687880 0.309828 0.938721 Li\n0.749166 0.499646 0.625249 Li\n0.749560 0.498883 0.124489 Li\n0.751044 0.000973 0.874803 Li\n0.811699 0.188546 0.561922 Li\n0.937411 0.559986 0.312347 Li\n0.750590 0.998952 0.375352 Li\n0.937960 0.063033 0.186525 Li\n0.000013 0.500091 0.499987 Mn\n0.000617 0.000316 0.500217 Mn\n0.749509 0.750496 0.750362 Mn\n0.500173 0.999914 0.000030 Mn\n0.999424 0.500310 0.000028 V\n0.249765 0.750769 0.749811 V\n0.250078 0.749999 0.249944 V\n0.000034 0.000106 0.000108 V\n0.249980 0.250688 0.749769 V\n0.250488 0.249379 0.249653 V\n0.499910 0.499888 0.499858 V\n0.499364 0.499484 0.999705 V\n0.500540 0.999680 0.500015 V\n0.749977 0.749229 0.250227 V\n0.749953 0.250026 0.750052 V\n0.750275 0.249294 0.250249 V\n0.998977 0.751938 0.623931 P\n0.061889 0.937963 0.312899 P\n0.999598 0.749761 0.125562 P\n0.183217 0.808868 0.937281 P\n0.000317 0.251178 0.874978 P\n0.001400 0.248360 0.376396 P\n0.062303 0.437242 0.188562 P\n0.315804 0.691476 0.562701 P\n0.191006 0.318076 0.561898 P\n0.499609 0.751332 0.876469 P\n0.565567 0.937714 0.689037 P\n0.310840 0.184807 0.938584 P\n0.500374 0.750384 0.374370 P\n0.437967 0.561358 0.187305 P\n0.559712 0.434538 0.812071 P\n0.499706 0.248722 0.625112 P\n0.437928 0.062569 0.311472 P\n0.688326 0.813846 0.061754 P\n0.500077 0.248431 0.123176 P\n0.809841 0.683213 0.437823 P\n0.684787 0.309036 0.437561 P\n0.934194 0.562476 0.810980 P\n0.816168 0.190622 0.062541 P\n0.940425 0.066100 0.687626 P\n0.011945 0.902294 0.104055 O\n0.047944 0.847719 0.938773 O\n0.060830 0.856816 0.553236 O\n0.104950 0.987586 0.400349 O\n0.102600 0.813432 0.692766 O\n0.102795 0.803298 0.309062 O\n0.010479 0.399647 0.397197 O\n0.089896 0.590263 0.795165 O\n0.150893 0.761976 0.147145 O\n0.054373 0.357759 0.556331 O\n0.158734 0.651051 0.953784 O\n0.060571 0.352728 0.944504 O\n0.106742 0.489385 0.101771 O\n0.237112 0.853048 0.850022 O\n0.134832 0.543417 0.253747 O\n0.211928 0.621068 0.497000 O\n0.102507 0.311589 0.804836 O\n0.101090 0.301177 0.192669 O\n0.286312 0.879010 0.003260 O\n0.262439 0.647909 0.650140 O\n0.365385 0.956639 0.246112 O\n0.339862 0.849058 0.545991 O\n0.096892 0.092103 0.704764 O\n0.152445 0.260442 0.355777 O\n0.409934 0.910616 0.704648 O\n0.349011 0.737901 0.352670 O\n0.168135 0.163864 0.546846 O\n0.238762 0.362921 0.648893 O\n0.136519 0.046711 0.247935 O\n0.398123 0.691057 0.806656 O\n0.397415 0.696269 0.190952 O\n0.203267 0.111585 0.004040 O\n0.297472 0.392535 0.495743 O\n0.509868 0.903668 0.897631 O\n0.261177 0.141737 0.851930 O\n0.363506 0.452380 0.252109 O\n0.436855 0.647609 0.946348 O\n0.337177 0.340663 0.954628 O\n0.395177 0.511408 0.100145 O\n0.451043 0.652605 0.560960 O\n0.403096 0.408837 0.795081 O\n0.553417 0.855442 0.057320 O\n0.348895 0.236623 0.143872 O\n0.608906 0.987006 0.601789 O\n0.560160 0.852414 0.443716 O\n0.489198 0.598443 0.395667 O\n0.396970 0.188318 0.695118 O\n0.399075 0.198617 0.307430 O\n0.607263 0.801699 0.693897 O\n0.604104 0.810829 0.304507 O\n0.510813 0.400587 0.603505 O\n0.440198 0.146528 0.555673 O\n0.393213 0.010367 0.398126 O\n0.651094 0.763159 0.856430 O\n0.446277 0.144000 0.943326 O\n0.592804 0.586328 0.205094 O\n0.549563 0.347834 0.439587 O\n0.601907 0.486688 0.898865 O\n0.661807 0.658309 0.045170 O\n0.562187 0.352052 0.053192 O\n0.631216 0.540449 0.746295 O\n0.737429 0.856104 0.148999 O\n0.488940 0.095709 0.102054 O\n0.702538 0.608118 0.503211 O\n0.796623 0.887833 0.997020 O\n0.600502 0.299237 0.810129 O\n0.601184 0.308002 0.192859 O\n0.868986 0.960533 0.753698 O\n0.762583 0.639340 0.350214 O\n0.832732 0.837236 0.453223 O\n0.651028 0.261140 0.646888 O\n0.593985 0.087625 0.294781 O\n0.847702 0.740067 0.643842 O\n0.907283 0.912824 0.294914 O\n0.660550 0.151293 0.453897 O\n0.637473 0.043641 0.754127 O\n0.737898 0.353081 0.350226 O\n0.892689 0.698598 0.806031 O\n0.713184 0.120755 0.996438 O\n0.896506 0.689186 0.195590 O\n0.788628 0.379192 0.503334 O\n0.862360 0.456378 0.746001 O\n0.762460 0.146019 0.149647 O\n0.891030 0.513159 0.898333 O\n0.939034 0.648341 0.056144 O\n0.840815 0.348597 0.046373 O\n0.945879 0.642729 0.443095 O\n0.849076 0.239008 0.853287 O\n0.906185 0.411566 0.205490 O\n0.990725 0.601002 0.603154 O\n0.899268 0.201214 0.689841 O\n0.898115 0.187631 0.307723 O\n0.897931 0.014217 0.600602 O\n0.940251 0.143344 0.447041 O\n0.951413 0.151804 0.060729 O\n0.987972 0.098670 0.896763 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.290695906299747,
"density_atomic": 0.09675852432742559,
"volume": 1653.6010766200682,
"volume_molar": 6.223886527683497,
"formula_full": "Li24 Mn4 V12 P24 O96",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -1217.9270722,
"energy_per_atom": -7.612044201250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.9030722,
"band_gap": 0.4703000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.030000Z",
"spacegroup": 1
},
{
"id": "mp-1199760",
"created_at": "2022-09-04T14:45:14.855766Z",
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H\n0.359925 0.306022 0.702629 H\n0.359925 0.193978 0.202629 H\n0.640075 0.693978 0.297371 H\n0.640075 0.806022 0.797371 H\n0.511043 0.266182 0.777560 H\n0.511043 0.233818 0.277560 H\n0.488957 0.733818 0.222440 H\n0.488957 0.766182 0.722440 H\n0.398879 0.160190 0.741842 H\n0.398879 0.339810 0.241842 H\n0.601121 0.839810 0.258158 H\n0.601121 0.660190 0.758158 H\n0.885288 0.439820 0.276553 H\n0.885288 0.060180 0.776553 H\n0.114712 0.560180 0.723447 H\n0.114712 0.939820 0.223447 H\n0.976068 0.455839 0.392012 H\n0.976068 0.044161 0.892012 H\n0.023932 0.544161 0.607988 H\n0.023932 0.955839 0.107988 H\n0.863146 0.348492 0.341106 H\n0.863146 0.151508 0.841106 H\n0.136854 0.651508 0.658894 H\n0.136854 0.848492 0.158894 H\n0.239321 0.386318 0.288655 H\n0.239321 0.113682 0.788655 H\n0.760679 0.613682 0.711345 H\n0.760679 0.886318 0.211345 H\n0.103539 0.393151 0.275440 H\n0.103539 0.106849 0.775440 H\n0.896461 0.606849 0.724560 H\n0.896461 0.893151 0.224560 H\n0.136905 0.270794 0.234788 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C\n0.492490 0.824545 0.883506 C\n0.946742 0.229166 0.269729 C\n0.946742 0.270834 0.769729 C\n0.053258 0.770834 0.730271 C\n0.053258 0.729166 0.230271 C\n0.324712 0.203021 0.384642 C\n0.324712 0.296979 0.884642 C\n0.675288 0.796979 0.615358 C\n0.675288 0.703021 0.115358 C\n0.540987 0.073175 0.668674 C\n0.540987 0.426825 0.168674 C\n0.459013 0.926825 0.331326 C\n0.459013 0.573175 0.831326 C\n0.424159 0.236133 0.721168 C\n0.424159 0.263867 0.221168 C\n0.575841 0.763867 0.278832 C\n0.575841 0.736133 0.778832 C\n0.931015 0.391935 0.338807 C\n0.931015 0.108065 0.838807 C\n0.068985 0.608065 0.661193 C\n0.068985 0.891935 0.161193 C\n0.173499 0.334253 0.288532 C\n0.173499 0.165747 0.788532 C\n0.826501 0.665747 0.711468 C\n0.826501 0.834253 0.211468 C\n0.318332 0.910274 0.495774 C\n0.318332 0.589726 0.995774 C\n0.681668 0.089726 0.504226 C\n0.681668 0.410274 0.004226 C\n0.253871 0.965901 0.618383 C\n0.253871 0.534099 0.118383 C\n0.746129 0.034099 0.381617 C\n0.746129 0.465901 0.881617 C\n0.081665 0.009806 0.426055 C\n0.081665 0.490194 0.926055 C\n0.918335 0.990194 0.573945 C\n0.918335 0.509806 0.073945 C\n0.299561 0.525030 0.459208 C\n0.299561 0.974970 0.959208 C\n0.700439 0.474970 0.540792 C\n0.700439 0.025030 0.040792 C\n0.215552 0.538517 0.534184 C\n0.215552 0.961483 0.034184 C\n0.784448 0.461483 0.465816 C\n0.784448 0.038517 0.965816 C\n0.229451 0.273450 0.371731 N\n0.229451 0.226550 0.871731 N\n0.770549 0.726550 0.628269 N\n0.770549 0.773450 0.128269 N\n0.011613 0.306430 0.344393 N\n0.011613 0.193570 0.844393 N\n0.988387 0.693570 0.655607 N\n0.988387 0.806430 0.155607 N\n0.238094 0.458219 0.485960 N\n0.238094 0.041781 0.985960 N\n0.761906 0.541781 0.514040 N\n0.761906 0.958219 0.014040 N\n0.294188 0.164508 0.532070 N\n0.294188 0.335492 0.032070 N\n0.705812 0.835492 0.467930 N\n0.705812 0.664508 0.967930 N\n0.099276 0.292424 0.536166 Cl\n0.099276 0.207576 0.036166 Cl\n0.900724 0.707576 0.463834 Cl\n0.900724 0.792424 0.963834 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.3557947870462188,
"density_atomic": 0.08982641833864165,
"volume": 2493.698447994774,
"volume_molar": 6.704197797686638,
"formula_full": "Ta4 Si8 H144 C48 N16 Cl4",
"formula_reduced": "TaSi2H36C12N4Cl",
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"energy": -1218.7082119,
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"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 14
},
{
"id": "mp-1247696",
"created_at": "2022-09-04T14:47:10.943621Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O88\n1.0\n11.004856 -0.025899 -0.104062\n-0.035701 15.737155 0.007808\n-0.102316 0.005687 10.952611\nSr Ca Ti Mn O\n4 28 12 20 88\ndirect\n0.989060 0.118800 0.510585 Sr\n0.502164 0.390197 0.998906 Sr\n0.243817 0.392530 0.252072 Sr\n0.226222 0.118241 0.231614 Sr\n0.987005 0.114400 0.011280 Ca\n0.008755 0.626058 0.504091 Ca\n0.003467 0.625998 0.989118 Ca\n0.546693 0.124974 0.482735 Ca\n0.548671 0.124020 0.982322 Ca\n0.524712 0.624818 0.501704 Ca\n0.530157 0.624817 0.999817 Ca\n0.493353 0.394688 0.507729 Ca\n0.502434 0.855091 0.997489 Ca\n0.497925 0.854448 0.497437 Ca\n0.966703 0.391320 0.997290 Ca\n0.961378 0.389536 0.503364 Ca\n0.966300 0.864661 0.007005 Ca\n0.965449 0.865678 0.509767 Ca\n0.235616 0.399268 0.741768 Ca\n0.232010 0.857375 0.259259 Ca\n0.228581 0.861463 0.753946 Ca\n0.736063 0.395273 0.254095 Ca\n0.731017 0.392455 0.752437 Ca\n0.728696 0.859081 0.246768 Ca\n0.729372 0.859356 0.746619 Ca\n0.226853 0.113061 0.739309 Ca\n0.276478 0.628884 0.269977 Ca\n0.269720 0.628599 0.751293 Ca\n0.771393 0.117773 0.247579 Ca\n0.777770 0.122942 0.755073 Ca\n0.756779 0.623869 0.251409 Ca\n0.768123 0.624314 0.755468 Ca\n0.986108 0.985533 0.261211 Ti\n0.986605 0.989666 0.760029 Ti\n0.999781 0.503741 0.251161 Ti\n0.232537 0.983863 0.011253 Ti\n0.231867 0.989834 0.515961 Ti\n0.248691 0.516961 0.007907 Ti\n0.266197 0.238129 0.934612 Ti\n0.268602 0.234928 0.455256 Ti\n0.251904 0.746786 0.005328 Ti\n0.977214 0.257331 0.267916 Ti\n0.995448 0.257989 0.771097 Ti\n0.999862 0.743012 0.250619 Ti\n0.001425 0.503149 0.748414 Mn\n0.505991 0.988977 0.229985 Mn\n0.506792 0.988575 0.733813 Mn\n0.499072 0.505688 0.253536 Mn\n0.495724 0.506507 0.750300 Mn\n0.247029 0.511888 0.505157 Mn\n0.744169 0.995490 0.991456 Mn\n0.739129 0.995210 0.492140 Mn\n0.750841 0.503445 0.000957 Mn\n0.747049 0.504094 0.504288 Mn\n0.250078 0.750344 0.506948 Mn\n0.751484 0.252137 0.002739 Mn\n0.742307 0.253327 0.505091 Mn\n0.751921 0.747064 0.998582 Mn\n0.749989 0.746435 0.500642 Mn\n0.001260 0.748130 0.749899 Mn\n0.518261 0.257829 0.255849 Mn\n0.514860 0.255998 0.748957 Mn\n0.499861 0.746392 0.254107 Mn\n0.499673 0.745741 0.753083 Mn\n0.110163 0.777891 0.110492 O\n0.108390 0.777630 0.607105 O\n0.566948 0.248851 0.094919 O\n0.579101 0.258598 0.580751 O\n0.611059 0.761743 0.113016 O\n0.612764 0.761817 0.609956 O\n0.396335 0.195553 0.361368 O\n0.397159 0.185291 0.857272 O\n0.396173 0.728891 0.402437 O\n0.391211 0.727419 0.907598 O\n0.899488 0.243575 0.407899 O\n0.929702 0.240538 0.917276 O\n0.897365 0.730280 0.389515 O\n0.895618 0.733598 0.892767 O\n0.155743 0.249281 0.331588 O\n0.177896 0.253778 0.789987 O\n0.148658 0.737247 0.354711 O\n0.148117 0.734038 0.859493 O\n0.653765 0.219949 0.341987 O\n0.662242 0.227496 0.851149 O\n0.644231 0.726504 0.357133 O\n0.645163 0.725994 0.861118 O\n0.355956 0.766914 0.149996 O\n0.352669 0.769894 0.647955 O\n0.854877 0.276859 0.153140 O\n0.875795 0.271000 0.652869 O\n0.862328 0.770771 0.142487 O\n0.861259 0.771228 0.642437 O\n0.360529 0.493350 0.139669 O\n0.350559 0.494760 0.644046 O\n0.359512 0.017942 0.120092 O\n0.351733 0.012857 0.641058 O\n0.864526 0.482346 0.138512 O\n0.859987 0.479110 0.642455 O\n0.859203 0.976929 0.145517 O\n0.857819 0.979784 0.647410 O\n0.144842 0.016413 0.369635 O\n0.157914 0.013584 0.866077 O\n0.143668 0.519126 0.355998 O\n0.145756 0.518803 0.857640 O\n0.632523 0.029770 0.346209 O\n0.638905 0.028925 0.844760 O\n0.641000 0.521380 0.362026 O\n0.640892 0.519947 0.862729 O\n0.386070 0.516026 0.400307 O\n0.382922 0.519638 0.899738 O\n0.884842 0.012667 0.389840 O\n0.891742 0.013558 0.895164 O\n0.894249 0.515980 0.385776 O\n0.895929 0.516031 0.888442 O\n0.112271 0.474871 0.103741 O\n0.105794 0.477191 0.602637 O\n0.107978 0.978306 0.117016 O\n0.106131 0.974212 0.615780 O\n0.618788 0.492082 0.119873 O\n0.610894 0.490293 0.613102 O\n0.600291 0.985050 0.079374 O\n0.593753 0.984954 0.578763 O\n0.010033 0.376902 0.283461 O\n0.018747 0.376858 0.788148 O\n0.008543 0.874543 0.296454 O\n0.012442 0.877955 0.798165 O\n0.494877 0.379659 0.280895 O\n0.491726 0.381652 0.768976 O\n0.506813 0.868364 0.284030 O\n0.507025 0.867406 0.786078 O\n0.487774 0.626385 0.215006 O\n0.485359 0.626799 0.714350 O\n0.994261 0.135019 0.224155 O\n0.006049 0.126320 0.735218 O\n0.996266 0.625722 0.209872 O\n0.992619 0.622899 0.715842 O\n0.194036 0.156336 0.022724 O\n0.219186 0.141575 0.539079 O\n0.226053 0.628816 0.048945 O\n0.227167 0.633645 0.538729 O\n0.758195 0.125677 0.036046 O\n0.749583 0.129819 0.541916 O\n0.756036 0.624733 0.037027 O\n0.752457 0.624539 0.539290 O\n0.292872 0.335359 0.528028 O\n0.284198 0.338644 0.009132 O\n0.280650 0.884634 0.467805 O\n0.277175 0.877353 0.969160 O\n0.746855 0.377531 0.468140 O\n0.749059 0.377334 0.965443 O\n0.749645 0.869025 0.461739 O\n0.749098 0.871519 0.960477 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.986881316198153,
"density_atomic": 0.08014125231484685,
"volume": 1896.6511703965562,
"volume_molar": 7.514408105754478,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O88",
"formula_reduced": "SrCa7Ti3Mn5O22",
"formula_anonymous": "AB3C5D7E22",
"energy": -1219.09921944,
"energy_per_atom": -8.020389601578948,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1125.28321944,
"band_gap": 0.0579,
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"is_magnetic": true,
"total_magnetization": 75.9999786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.080000Z",
"spacegroup": 1
},
{
"id": "mp-1247628",
"created_at": "2022-09-04T14:39:48.225308Z",
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"updated_at": "2021-11-28T01:34:25.900000Z",
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{
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{
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O\n0.805733 0.418774 0.360877 O\n0.194267 0.918774 0.139123 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Rb-Si",
"density": 2.6867813983102242,
"density_atomic": 0.061327931546814714,
"volume": 2608.925427035867,
"volume_molar": 9.819572596220686,
"formula_full": "Rb16 Mg8 Si40 O96",
"formula_reduced": "Rb2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1221.26007098,
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"energy_uncorrected": -1155.30807098,
"band_gap": 4.4847,
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"total_magnetization": 0.0096734,
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"updated_at": "2021-11-28T01:37:14.247000Z",
"spacegroup": 61
},
{
"id": "mp-1099902",
"created_at": "2022-09-04T14:40:21.652732Z",
"structure_string": "La28 Sm4 Mn4 Fe28 O80\n1.0\n0.006726 0.007557 11.034527\n11.828672 0.001341 0.006298\n-5.916239 15.860424 -5.509291\nLa Sm Mn Fe O\n28 4 4 28 80\ndirect\n0.301845 0.062252 0.111718 La\n0.305352 0.064047 0.609610 La\n0.304841 0.566187 0.610543 La\n0.805169 0.064518 0.611466 La\n0.804827 0.564809 0.110851 La\n0.803024 0.564295 0.610239 La\n0.193571 0.434941 0.387987 La\n0.191849 0.435927 0.892778 La\n0.192035 0.933715 0.386126 La\n0.192889 0.935676 0.889018 La\n0.693599 0.435340 0.388312 La\n0.693181 0.935077 0.389580 La\n0.692601 0.936407 0.889041 La\n0.053671 0.296971 0.111408 La\n0.053249 0.293936 0.609357 La\n0.052816 0.796517 0.609979 La\n0.555115 0.296007 0.111379 La\n0.555131 0.297978 0.613274 La\n0.550464 0.796422 0.111002 La\n0.554879 0.796435 0.611332 La\n0.444048 0.203070 0.388883 La\n0.446499 0.206425 0.890334 La\n0.442934 0.702542 0.386932 La\n0.444348 0.704116 0.889354 La\n0.943786 0.204275 0.387820 La\n0.940525 0.203967 0.889294 La\n0.943684 0.702350 0.386994 La\n0.942826 0.703698 0.891028 La\n0.301706 0.565758 0.109946 Sm\n0.802532 0.066050 0.108123 Sm\n0.692030 0.435364 0.891469 Sm\n0.054519 0.794112 0.110492 Sm\n0.108615 0.595859 0.750435 Mn\n0.362296 0.403139 0.751028 Mn\n0.360083 0.904425 0.750490 Mn\n0.860032 0.903864 0.247014 Mn\n0.005494 0.999475 0.001840 Fe\n0.005469 0.998445 0.498835 Fe\n0.005043 0.501630 0.001151 Fe\n0.005588 0.500289 0.500099 Fe\n0.505961 0.999609 0.001089 Fe\n0.504890 0.999723 0.499451 Fe\n0.505796 0.500557 0.000392 Fe\n0.504604 0.499751 0.499383 Fe\n0.255554 0.250640 0.001604 Fe\n0.255572 0.249083 0.499390 Fe\n0.255137 0.749568 0.000112 Fe\n0.255538 0.749729 0.499283 Fe\n0.754962 0.250846 0.000573 Fe\n0.754864 0.249818 0.499886 Fe\n0.757421 0.751111 0.001939 Fe\n0.754410 0.749964 0.499481 Fe\n0.108495 0.100001 0.247853 Fe\n0.112181 0.103825 0.750873 Fe\n0.113570 0.602702 0.247964 Fe\n0.613427 0.101255 0.249070 Fe\n0.612986 0.104704 0.750548 Fe\n0.608300 0.601022 0.248181 Fe\n0.614169 0.602372 0.752165 Fe\n0.360858 0.398120 0.248074 Fe\n0.359469 0.895646 0.248233 Fe\n0.861744 0.396935 0.249199 Fe\n0.859717 0.398128 0.751535 Fe\n0.862269 0.898019 0.751028 Fe\n0.115777 0.116969 0.477944 O\n0.114251 0.118464 0.978658 O\n0.115505 0.616881 0.476486 O\n0.116633 0.619948 0.981217 O\n0.616135 0.117069 0.478143 O\n0.616427 0.119203 0.980102 O\n0.615623 0.617054 0.478756 O\n0.616445 0.616101 0.975915 O\n0.139555 0.387452 0.024498 O\n0.136214 0.381566 0.520912 O\n0.136566 0.881508 0.025819 O\n0.137786 0.882499 0.521838 O\n0.635586 0.382867 0.021020 O\n0.636874 0.382518 0.521480 O\n0.642526 0.887648 0.026358 O\n0.637716 0.883255 0.521057 O\n0.364942 0.109400 0.476390 O\n0.365461 0.109093 0.978669 O\n0.365448 0.609951 0.476666 O\n0.365660 0.609455 0.980172 O\n0.866893 0.111821 0.479078 O\n0.864524 0.109739 0.981042 O\n0.866040 0.611142 0.478659 O\n0.862765 0.607368 0.974328 O\n0.385796 0.392074 0.025076 O\n0.386647 0.387501 0.520144 O\n0.388120 0.888117 0.023287 O\n0.387717 0.887821 0.520967 O\n0.883924 0.388639 0.019389 O\n0.886964 0.388441 0.521301 O\n0.891536 0.891629 0.028440 O\n0.886488 0.888865 0.520571 O\n0.092678 0.117081 0.139650 O\n0.091453 0.113757 0.639868 O\n0.100264 0.616543 0.139175 O\n0.094552 0.616870 0.639519 O\n0.601600 0.114893 0.140472 O\n0.592453 0.114662 0.639324 O\n0.593550 0.616412 0.139553 O\n0.592236 0.613266 0.641056 O\n0.451339 0.385507 0.358814 O\n0.464633 0.384490 0.861278 O\n0.450758 0.885101 0.359405 O\n0.456323 0.883973 0.861680 O\n0.950870 0.385672 0.359931 O\n0.953749 0.385228 0.861080 O\n0.955342 0.883170 0.358785 O\n0.952932 0.885943 0.861421 O\n0.343258 0.271576 0.140148 O\n0.345869 0.272832 0.639026 O\n0.342336 0.771005 0.139801 O\n0.346013 0.773744 0.639205 O\n0.841182 0.273658 0.139133 O\n0.840517 0.276548 0.640817 O\n0.856950 0.769750 0.139621 O\n0.840491 0.775807 0.640062 O\n0.198252 0.221792 0.358439 O\n0.203603 0.225600 0.861236 O\n0.202713 0.724749 0.359070 O\n0.205709 0.727018 0.861386 O\n0.702020 0.224221 0.359668 O\n0.702048 0.227482 0.860961 O\n0.699901 0.723365 0.359522 O\n0.704277 0.728014 0.861563 O\n0.420104 0.067595 0.250170 O\n0.419731 0.073398 0.750625 O\n0.412493 0.569632 0.244291 O\n0.418419 0.572447 0.749929 O\n0.912091 0.073712 0.244529 O\n0.918667 0.070555 0.750887 O\n0.920917 0.567848 0.248997 O\n0.916138 0.570984 0.750499 O\n0.168344 0.430360 0.249548 O\n0.169002 0.425967 0.751005 O\n0.162922 0.925349 0.244157 O\n0.167664 0.929689 0.750280 O\n0.668409 0.431172 0.250069 O\n0.667876 0.430501 0.756232 O\n0.668248 0.927472 0.249728 O\n0.668500 0.932098 0.750139 O\n",
"nsites": 144,
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"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 6.057719598938234,
"density_atomic": 0.06954029604010611,
"volume": 2070.741831713667,
"volume_molar": 8.659929714027733,
"formula_full": "La28 Sm4 Mn4 Fe28 O80",
"formula_reduced": "La7SmMnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1221.31676225,
"energy_per_atom": -8.481366404513889,
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"is_stable": null,
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"energy_uncorrected": -1096.51676225,
"band_gap": 0.8737000000000004,
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"total_magnetization": 132.0278857,
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"updated_at": "2021-11-28T01:34:47.905000Z",
"spacegroup": 1
}
]
}