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{
"id": "mp-1100009",
"created_at": "2022-09-04T14:44:18.757077Z",
"structure_string": "Sr16 Ca16 Fe4 Co28 O80\n1.0\n0.050726 -0.004110 10.766386\n11.186751 0.002935 0.052473\n-5.614578 15.590713 -5.414758\nSr Ca Fe Co O\n16 16 4 28 80\ndirect\n0.304944 0.561854 0.609318 Sr\n0.808327 0.060398 0.608945 Sr\n0.808282 0.562686 0.611349 Sr\n0.193068 0.435577 0.385139 Sr\n0.194020 0.438963 0.892719 Sr\n0.693788 0.435893 0.383879 Sr\n0.696680 0.936304 0.384394 Sr\n0.698995 0.938093 0.890889 Sr\n0.058945 0.293124 0.608392 Sr\n0.059458 0.801780 0.610449 Sr\n0.555473 0.295588 0.609688 Sr\n0.557168 0.799337 0.611108 Sr\n0.441848 0.198230 0.385064 Sr\n0.447798 0.203041 0.888950 Sr\n0.947556 0.198344 0.385696 Sr\n0.945108 0.200236 0.889653 Sr\n0.307948 0.065919 0.110405 Ca\n0.306158 0.063075 0.603672 Ca\n0.302770 0.570693 0.112442 Ca\n0.803294 0.067491 0.111008 Ca\n0.804281 0.569704 0.112957 Ca\n0.198956 0.933197 0.390422 Ca\n0.198568 0.932772 0.894202 Ca\n0.696600 0.433338 0.894417 Ca\n0.056076 0.290836 0.111474 Ca\n0.056374 0.793145 0.112161 Ca\n0.551377 0.292392 0.109902 Ca\n0.550521 0.794583 0.109266 Ca\n0.443376 0.705264 0.389096 Ca\n0.442445 0.713762 0.894273 Ca\n0.949232 0.709141 0.389531 Ca\n0.946346 0.709435 0.895001 Ca\n0.107424 0.596673 0.753469 Fe\n0.610919 0.592348 0.755151 Fe\n0.363159 0.412276 0.754857 Fe\n0.357766 0.909415 0.751834 Fe\n0.011433 0.001505 0.007412 Co\n0.004941 0.997798 0.496362 Co\n0.006805 0.504661 0.006277 Co\n0.002277 0.500326 0.498069 Co\n0.506715 0.000194 0.005279 Co\n0.502237 0.997375 0.496330 Co\n0.506207 0.504244 0.003627 Co\n0.502465 0.499640 0.499007 Co\n0.258512 0.253669 0.007399 Co\n0.252854 0.246859 0.498215 Co\n0.255926 0.752873 0.003913 Co\n0.253353 0.749789 0.498163 Co\n0.760418 0.257295 0.011776 Co\n0.752081 0.248455 0.496339 Co\n0.757253 0.750898 0.002840 Co\n0.751467 0.746536 0.492878 Co\n0.107218 0.086511 0.244967 Co\n0.114051 0.092906 0.752529 Co\n0.106778 0.596444 0.246967 Co\n0.606676 0.088824 0.244771 Co\n0.607629 0.097320 0.748616 Co\n0.605775 0.593574 0.245009 Co\n0.356432 0.409002 0.246249 Co\n0.355610 0.900266 0.247632 Co\n0.857349 0.409864 0.246884 Co\n0.858020 0.409539 0.755552 Co\n0.860135 0.900010 0.244667 Co\n0.865624 0.904988 0.752694 Co\n0.127345 0.116029 0.489090 O\n0.135615 0.129032 0.994622 O\n0.120348 0.624608 0.485911 O\n0.121901 0.631139 0.992867 O\n0.624338 0.122709 0.491222 O\n0.635262 0.136238 0.998419 O\n0.619980 0.623160 0.484876 O\n0.628302 0.633138 0.990310 O\n0.128766 0.389380 0.017731 O\n0.131866 0.374446 0.505771 O\n0.133147 0.886927 0.012362 O\n0.133190 0.878756 0.502576 O\n0.633323 0.392868 0.017437 O\n0.626238 0.381347 0.502630 O\n0.634212 0.890638 0.016339 O\n0.633217 0.866969 0.500414 O\n0.368107 0.114422 0.487489 O\n0.382596 0.111576 0.993251 O\n0.377712 0.616806 0.489059 O\n0.381269 0.616680 0.994574 O\n0.875651 0.118203 0.492040 O\n0.885020 0.113629 0.997700 O\n0.869093 0.627594 0.488992 O\n0.875238 0.607152 0.991450 O\n0.379535 0.377828 0.016034 O\n0.377922 0.375777 0.505653 O\n0.386403 0.880279 0.016381 O\n0.379798 0.876315 0.503645 O\n0.878525 0.376061 0.014832 O\n0.877301 0.378009 0.504244 O\n0.885703 0.873222 0.016568 O\n0.882709 0.875917 0.502514 O\n0.095677 0.100098 0.140416 O\n0.091378 0.086599 0.643851 O\n0.085672 0.605710 0.140406 O\n0.075952 0.594769 0.640618 O\n0.589849 0.105565 0.140906 O\n0.579756 0.087498 0.638926 O\n0.586845 0.606971 0.140181 O\n0.581525 0.590689 0.641790 O\n0.433241 0.405552 0.353365 O\n0.451489 0.407456 0.865888 O\n0.436765 0.899906 0.355883 O\n0.449104 0.900756 0.862476 O\n0.932462 0.406074 0.353530 O\n0.941838 0.402980 0.862191 O\n0.939556 0.900457 0.352906 O\n0.949032 0.901092 0.861661 O\n0.342327 0.287485 0.142242 O\n0.337718 0.290331 0.647056 O\n0.336466 0.786080 0.142257 O\n0.329495 0.794062 0.641198 O\n0.846521 0.288831 0.143172 O\n0.832182 0.305650 0.647621 O\n0.842161 0.782635 0.139861 O\n0.832593 0.798762 0.643600 O\n0.182546 0.198634 0.350269 O\n0.192238 0.207274 0.859895 O\n0.193232 0.704875 0.352711 O\n0.203552 0.714438 0.861188 O\n0.684201 0.194485 0.353007 O\n0.685252 0.210320 0.857057 O\n0.694956 0.697879 0.352574 O\n0.708025 0.710146 0.862659 O\n0.426057 0.054329 0.240427 O\n0.425337 0.062779 0.744070 O\n0.426027 0.569245 0.247146 O\n0.433116 0.574743 0.759764 O\n0.925691 0.056248 0.238887 O\n0.936208 0.061944 0.750895 O\n0.926611 0.569940 0.248173 O\n0.933255 0.573147 0.761258 O\n0.174336 0.433407 0.239560 O\n0.183703 0.439275 0.752409 O\n0.175234 0.926945 0.247756 O\n0.183778 0.934701 0.760675 O\n0.674061 0.430708 0.237785 O\n0.677713 0.434034 0.759398 O\n0.678368 0.928355 0.238838 O\n0.687981 0.943020 0.753010 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.595756446308566,
"density_atomic": 0.07669175013335112,
"volume": 1877.6465493304524,
"volume_molar": 7.852397095552964,
"formula_full": "Sr16 Ca16 Fe4 Co28 O80",
"formula_reduced": "Sr4Ca4FeCo7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1000.51880576,
"energy_per_atom": -6.948047262222222,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -890.6708057599999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 118.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.847000Z",
"spacegroup": 1
},
{
"id": "mp-1099871",
"created_at": "2022-09-04T14:44:25.614868Z",
"structure_string": "La28 Sm4 Ni24 Ag8 O80\n1.0\n-0.002916 -0.002621 11.224092\n11.625949 -0.049185 -0.002871\n-5.876042 15.995974 -5.614042\nLa Sm Ni Ag O\n28 4 24 8 80\ndirect\n0.300575 0.068190 0.122141 La\n0.293019 0.061713 0.608786 La\n0.302886 0.559370 0.606447 La\n0.803940 0.067934 0.610880 La\n0.805098 0.566260 0.123230 La\n0.806882 0.559639 0.607260 La\n0.190741 0.437539 0.389788 La\n0.179545 0.432771 0.881253 La\n0.180642 0.937868 0.389056 La\n0.181630 0.940790 0.878441 La\n0.699333 0.439163 0.390853 La\n0.694485 0.933038 0.390508 La\n0.679877 0.933920 0.875716 La\n0.061398 0.302729 0.120097 La\n0.052052 0.298326 0.607381 La\n0.053189 0.795181 0.608334 La\n0.545959 0.307147 0.120337 La\n0.557520 0.301687 0.609730 La\n0.547724 0.808035 0.124203 La\n0.552839 0.790398 0.606315 La\n0.445979 0.208100 0.392173 La\n0.430300 0.196758 0.880274 La\n0.446387 0.697292 0.387660 La\n0.427785 0.693467 0.875184 La\n0.944057 0.204402 0.391453 La\n0.936364 0.196258 0.880581 La\n0.943977 0.701989 0.391676 La\n0.927856 0.691671 0.876077 La\n0.301169 0.563152 0.121283 Sm\n0.804764 0.069188 0.127286 Sm\n0.675963 0.430607 0.873501 Sm\n0.059225 0.803522 0.126912 Sm\n0.999606 0.999849 0.499946 Ni\n0.002970 0.500031 0.499645 Ni\n0.502344 0.499382 0.498461 Ni\n0.249825 0.252389 0.001523 Ni\n0.248734 0.250519 0.498014 Ni\n0.250243 0.747932 0.499902 Ni\n0.753871 0.251762 0.498167 Ni\n0.755373 0.748137 0.501232 Ni\n0.108743 0.101290 0.255408 Ni\n0.108085 0.100049 0.747279 Ni\n0.113755 0.603971 0.255588 Ni\n0.107668 0.596100 0.743828 Ni\n0.615589 0.103591 0.257094 Ni\n0.610896 0.101155 0.747694 Ni\n0.613273 0.603103 0.254819 Ni\n0.606439 0.597122 0.744221 Ni\n0.360095 0.401668 0.252086 Ni\n0.356257 0.395438 0.742134 Ni\n0.364148 0.899959 0.252647 Ni\n0.356439 0.897181 0.742832 Ni\n0.862140 0.399225 0.253810 Ni\n0.856427 0.396424 0.743304 Ni\n0.861185 0.901021 0.254071 Ni\n0.857999 0.897238 0.743821 Ni\n0.997085 0.998588 0.003820 Ag\n0.991821 0.496500 0.998805 Ag\n0.497789 0.004624 0.003112 Ag\n0.498120 0.999668 0.499679 Ag\n0.494261 0.501827 0.999615 Ag\n0.240329 0.751696 0.998228 Ag\n0.747361 0.248854 0.003221 Ag\n0.746343 0.750841 0.002986 Ag\n0.113915 0.118924 0.483139 O\n0.110043 0.120855 0.974401 O\n0.114278 0.616225 0.479079 O\n0.095128 0.609896 0.961985 O\n0.616139 0.125054 0.477549 O\n0.598148 0.110867 0.960265 O\n0.616209 0.617327 0.481122 O\n0.597634 0.605437 0.956006 O\n0.142507 0.386270 0.030082 O\n0.134310 0.383000 0.519415 O\n0.138225 0.891870 0.048090 O\n0.131513 0.880919 0.517246 O\n0.633554 0.386112 0.036661 O\n0.633670 0.381818 0.516284 O\n0.641441 0.896689 0.043729 O\n0.638957 0.875083 0.521492 O\n0.353266 0.113551 0.472015 O\n0.352774 0.114650 0.970810 O\n0.365624 0.611748 0.480675 O\n0.346892 0.604975 0.960744 O\n0.866724 0.114436 0.483005 O\n0.851836 0.101256 0.965802 O\n0.867753 0.612665 0.482131 O\n0.840840 0.593961 0.957961 O\n0.379188 0.396540 0.033566 O\n0.382020 0.384345 0.512850 O\n0.383172 0.898281 0.033431 O\n0.381485 0.884032 0.526199 O\n0.890255 0.395086 0.042399 O\n0.885450 0.387956 0.517639 O\n0.893443 0.901580 0.049749 O\n0.885025 0.886879 0.519685 O\n0.130574 0.139024 0.164096 O\n0.087432 0.111388 0.637639 O\n0.128657 0.631822 0.157692 O\n0.077590 0.606544 0.632596 O\n0.625307 0.139933 0.160569 O\n0.621517 0.138838 0.652809 O\n0.625600 0.637958 0.158533 O\n0.577420 0.603029 0.632307 O\n0.448846 0.391335 0.361386 O\n0.463397 0.362769 0.839718 O\n0.468421 0.861928 0.346749 O\n0.464532 0.867210 0.841106 O\n0.943096 0.392075 0.366436 O\n0.963390 0.363909 0.839802 O\n0.947406 0.891743 0.365670 O\n0.966211 0.870098 0.843849 O\n0.341746 0.278806 0.139934 O\n0.330157 0.273812 0.630426 O\n0.365804 0.766886 0.152264 O\n0.322550 0.771436 0.632378 O\n0.878630 0.268057 0.159137 O\n0.833958 0.281517 0.630790 O\n0.887267 0.770541 0.162592 O\n0.833542 0.772525 0.634079 O\n0.183736 0.225900 0.366324 O\n0.203807 0.220660 0.860237 O\n0.196283 0.727654 0.367238 O\n0.213298 0.730111 0.840090 O\n0.701643 0.226918 0.366915 O\n0.717644 0.231182 0.848937 O\n0.703496 0.718577 0.367654 O\n0.714653 0.727602 0.841936 O\n0.435737 0.062386 0.255315 O\n0.426688 0.059261 0.744677 O\n0.431694 0.558502 0.248217 O\n0.427499 0.555484 0.741955 O\n0.928340 0.062098 0.254026 O\n0.931746 0.059177 0.746626 O\n0.935088 0.561467 0.255908 O\n0.928443 0.557423 0.743886 O\n0.185658 0.443665 0.255331 O\n0.179390 0.435116 0.745828 O\n0.181063 0.940498 0.253641 O\n0.179345 0.939786 0.744505 O\n0.682123 0.441180 0.253547 O\n0.679980 0.439497 0.748532 O\n0.684991 0.942882 0.256866 O\n0.676822 0.936266 0.742240 O\n",
"nsites": 144,
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"elements": [
"La",
"Sm",
"Ni",
"Ag",
"O"
],
"chemical_system": "Ag-La-Ni-O-Sm",
"density": 6.408436859173932,
"density_atomic": 0.06910086555590998,
"volume": 2083.910220827677,
"volume_molar": 8.715000472935387,
"formula_full": "La28 Sm4 Ni24 Ag8 O80",
"formula_reduced": "La7SmNi6(AgO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1048.75985922,
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"energy_uncorrected": -932.81585922,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.350000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:44:14.142255Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:25.273000Z",
"spacegroup": 1
},
{
"id": "mp-1076595",
"created_at": "2022-09-04T14:44:20.311895Z",
"structure_string": "La28 Sm4 Ti8 V24 O80\n1.0\n0.000602 -0.005059 10.971539\n11.235671 0.005184 -0.000645\n-5.612712 16.167768 -5.492454\nLa Sm Ti V O\n28 4 8 24 80\ndirect\n0.312744 0.057686 0.127973 La\n0.314388 0.062780 0.626519 La\n0.311641 0.560068 0.625249 La\n0.816869 0.060082 0.625192 La\n0.813693 0.558655 0.126568 La\n0.814444 0.561953 0.624447 La\n0.186268 0.437997 0.375887 La\n0.189102 0.439557 0.874263 La\n0.187684 0.938469 0.372229 La\n0.189655 0.943150 0.872145 La\n0.690364 0.440525 0.377162 La\n0.690890 0.937513 0.375289 La\n0.683895 0.943041 0.870194 La\n0.069294 0.317719 0.126675 La\n0.062117 0.321493 0.626599 La\n0.060731 0.815152 0.625483 La\n0.553695 0.317798 0.126913 La\n0.560688 0.321859 0.629001 La\n0.565706 0.821201 0.127493 La\n0.564797 0.813129 0.623787 La\n0.439405 0.186347 0.376047 La\n0.433301 0.184717 0.873010 La\n0.435713 0.680141 0.372107 La\n0.437613 0.678096 0.871866 La\n0.935966 0.181698 0.373658 La\n0.940316 0.181900 0.873514 La\n0.935423 0.682658 0.374423 La\n0.934291 0.675780 0.870479 La\n0.313256 0.562309 0.124306 Sm\n0.817641 0.058341 0.122032 Sm\n0.688151 0.437433 0.874450 Sm\n0.065606 0.816096 0.125133 Sm\n0.998638 0.998011 0.998562 Ti\n0.000887 0.501114 0.001626 Ti\n0.502712 0.001341 0.999975 Ti\n0.500038 0.000518 0.500110 Ti\n0.502886 0.500736 0.001278 Ti\n0.250159 0.750175 0.999909 Ti\n0.750546 0.249549 0.000190 Ti\n0.752319 0.749559 0.000230 Ti\n0.002232 0.000065 0.498877 V\n0.001313 0.499648 0.500117 V\n0.500782 0.500071 0.500659 V\n0.250921 0.250630 0.001018 V\n0.250185 0.249120 0.499378 V\n0.250731 0.750252 0.499784 V\n0.750267 0.249566 0.500379 V\n0.750274 0.750891 0.499801 V\n0.116411 0.135516 0.246244 V\n0.120242 0.137171 0.749028 V\n0.118996 0.637776 0.246770 V\n0.121298 0.641898 0.753627 V\n0.620527 0.133951 0.247181 V\n0.620456 0.144036 0.751365 V\n0.615482 0.636020 0.246419 V\n0.622461 0.640704 0.753813 V\n0.369214 0.364995 0.250177 V\n0.375359 0.362908 0.753064 V\n0.366882 0.857348 0.248374 V\n0.371748 0.862611 0.752139 V\n0.866437 0.359236 0.246200 V\n0.867821 0.361420 0.753319 V\n0.871271 0.861588 0.246319 V\n0.871509 0.862707 0.753578 V\n0.108699 0.105157 0.466110 O\n0.108474 0.105063 0.973181 O\n0.112229 0.612583 0.472701 O\n0.113441 0.612815 0.976830 O\n0.611494 0.109213 0.474681 O\n0.613164 0.111102 0.974182 O\n0.607642 0.607915 0.469679 O\n0.617029 0.611011 0.975788 O\n0.140483 0.399363 0.032491 O\n0.138439 0.390853 0.528813 O\n0.135957 0.886491 0.026767 O\n0.142366 0.889890 0.529780 O\n0.635935 0.385845 0.023864 O\n0.639846 0.389655 0.530309 O\n0.643781 0.891114 0.027521 O\n0.635015 0.893293 0.525025 O\n0.365462 0.108139 0.474426 O\n0.367945 0.108216 0.974233 O\n0.359598 0.610183 0.470166 O\n0.365540 0.616818 0.978389 O\n0.860305 0.108660 0.469388 O\n0.861554 0.110864 0.976138 O\n0.862564 0.607330 0.470915 O\n0.860588 0.610391 0.972749 O\n0.390558 0.399339 0.029749 O\n0.390828 0.393524 0.530250 O\n0.387593 0.886434 0.024355 O\n0.389374 0.887591 0.524535 O\n0.887917 0.387378 0.024996 O\n0.887797 0.390198 0.527425 O\n0.891867 0.886346 0.029340 O\n0.892883 0.894991 0.530527 O\n0.049943 0.099617 0.117984 O\n0.063844 0.112452 0.623510 O\n0.051725 0.605550 0.118558 O\n0.064040 0.606574 0.625965 O\n0.562832 0.095249 0.119071 O\n0.555149 0.101869 0.620901 O\n0.563629 0.603724 0.119134 O\n0.566586 0.607479 0.626927 O\n0.441390 0.391910 0.375572 O\n0.442246 0.407800 0.882242 O\n0.436054 0.897698 0.378429 O\n0.442675 0.896814 0.881413 O\n0.940101 0.390645 0.373505 O\n0.939304 0.401405 0.882616 O\n0.936725 0.889612 0.372923 O\n0.930020 0.897816 0.881822 O\n0.315559 0.263402 0.125500 O\n0.316717 0.269749 0.626552 O\n0.303103 0.768603 0.118833 O\n0.322199 0.769260 0.625142 O\n0.807743 0.265143 0.117831 O\n0.816869 0.268516 0.626468 O\n0.811248 0.769014 0.118768 O\n0.812696 0.771498 0.626871 O\n0.194732 0.228518 0.372238 O\n0.192509 0.232512 0.875333 O\n0.186720 0.731893 0.374364 O\n0.186379 0.729521 0.882631 O\n0.685917 0.229740 0.373993 O\n0.692748 0.231791 0.881815 O\n0.689837 0.729087 0.372250 O\n0.686777 0.733487 0.882366 O\n0.457530 0.029799 0.247568 O\n0.463556 0.035678 0.756621 O\n0.450093 0.528316 0.238959 O\n0.461543 0.533732 0.751688 O\n0.949257 0.033180 0.240939 O\n0.963389 0.032928 0.755025 O\n0.954539 0.530301 0.245537 O\n0.961085 0.529350 0.751900 O\n0.204950 0.465216 0.249227 O\n0.214096 0.471544 0.755763 O\n0.201688 0.962720 0.239737 O\n0.213177 0.971493 0.752284 O\n0.703078 0.462819 0.245570 O\n0.715763 0.477227 0.762848 O\n0.707851 0.963511 0.248695 O\n0.709674 0.969996 0.751208 O\n",
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{
"id": "mp-570622",
"created_at": "2022-09-04T14:44:20.128599Z",
"structure_string": "Na16 Ga48 Se80\n1.0\n9.986226 0.000000 0.000000\n0.000000 13.922432 0.000000\n0.000000 0.000000 27.568907\nNa Ga Se\n16 48 80\ndirect\n0.245848 0.502095 0.059693 Na\n0.494818 0.133340 0.128180 Na\n0.249841 0.009288 0.810385 Na\n0.745848 0.997905 0.940307 Na\n0.989270 0.381206 0.378406 Na\n0.750159 0.509288 0.689615 Na\n0.754152 0.002095 0.440307 Na\n0.005182 0.866660 0.628180 Na\n0.749841 0.490712 0.189615 Na\n0.510730 0.618794 0.878406 Na\n0.994818 0.366660 0.871820 Na\n0.250159 0.990712 0.310385 Na\n0.254152 0.497905 0.559693 Na\n0.010730 0.881206 0.121594 Na\n0.489270 0.118794 0.621594 Na\n0.505182 0.633340 0.371820 Na\n0.168326 0.319430 0.151710 Ga\n0.685734 0.352975 0.944887 Ga\n0.364819 0.221298 0.507309 Ga\n0.848374 0.971338 0.232757 Ga\n0.435448 0.144573 0.947888 Ga\n0.864819 0.278702 0.492691 Ga\n0.612015 0.527919 0.045136 Ga\n0.064552 0.855427 0.447888 Ga\n0.853344 0.257304 0.724635 Ga\n0.865371 0.160888 0.145311 Ga\n0.415035 0.949253 0.034127 Ga\n0.084965 0.050747 0.534127 Ga\n0.314266 0.852975 0.555113 Ga\n0.635181 0.721298 0.992691 Ga\n0.915035 0.550747 0.965873 Ga\n0.146656 0.757304 0.775365 Ga\n0.814266 0.647025 0.444887 Ga\n0.651626 0.028662 0.732757 Ga\n0.006080 0.233037 0.266658 Ga\n0.151626 0.471338 0.267243 Ga\n0.185734 0.147025 0.055113 Ga\n0.634629 0.839112 0.645311 Ga\n0.921988 0.784762 0.890443 Ga\n0.493920 0.766963 0.766658 Ga\n0.112015 0.972081 0.954864 Ga\n0.584965 0.449253 0.465873 Ga\n0.078012 0.284762 0.609557 Ga\n0.642505 0.192359 0.247052 Ga\n0.857495 0.807641 0.747052 Ga\n0.993920 0.733037 0.233342 Ga\n0.646656 0.742696 0.224635 Ga\n0.564552 0.644573 0.552112 Ga\n0.421988 0.715238 0.109557 Ga\n0.331674 0.680570 0.651710 Ga\n0.365371 0.339112 0.854689 Ga\n0.353344 0.242696 0.275365 Ga\n0.887985 0.472081 0.545136 Ga\n0.668326 0.180570 0.848290 Ga\n0.578012 0.215238 0.390443 Ga\n0.134629 0.660888 0.354689 Ga\n0.135181 0.778702 0.007309 Ga\n0.142505 0.307641 0.752948 Ga\n0.506080 0.266963 0.733342 Ga\n0.831674 0.819430 0.348290 Ga\n0.387985 0.027919 0.454864 Ga\n0.935448 0.355427 0.052112 Ga\n0.357495 0.692359 0.252948 Ga\n0.348374 0.528662 0.767243 Ga\n0.231437 0.501807 0.348634 Se\n0.816047 0.119792 0.781858 Se\n0.930494 0.398538 0.270168 Se\n0.436156 0.582012 0.484624 Se\n0.737387 0.503306 0.403114 Se\n0.963661 0.903435 0.015306 Se\n0.312796 0.859973 0.464246 Se\n0.315984 0.292783 0.585189 Se\n0.731437 0.998193 0.651366 Se\n0.696491 0.274738 0.171321 Se\n0.685042 0.368428 0.536773 Se\n0.425448 0.325077 0.435511 Se\n0.437102 0.323222 0.941183 Se\n0.183953 0.619792 0.718142 Se\n0.762613 0.496694 0.903114 Se\n0.268563 0.498193 0.848634 Se\n0.564713 0.307710 0.311631 Se\n0.503489 0.063043 0.874098 Se\n0.463661 0.596565 0.984694 Se\n0.036339 0.403435 0.484694 Se\n0.574552 0.825077 0.064489 Se\n0.082715 0.168760 0.187845 Se\n0.435287 0.807710 0.188369 Se\n0.671957 0.295205 0.671176 Se\n0.061443 0.898567 0.734273 Se\n0.063844 0.417988 0.984624 Se\n0.935287 0.692290 0.811631 Se\n0.303509 0.774738 0.328679 Se\n0.497267 0.050626 0.377845 Se\n0.569506 0.601462 0.770168 Se\n0.196491 0.225262 0.828679 Se\n0.562898 0.823222 0.558817 Se\n0.685556 0.783562 0.416060 Se\n0.328043 0.795205 0.828824 Se\n0.316047 0.380208 0.218142 Se\n0.937102 0.176778 0.058817 Se\n0.683953 0.880208 0.281858 Se\n0.815984 0.207217 0.414811 Se\n0.768563 0.001807 0.151366 Se\n0.417285 0.831240 0.687845 Se\n0.330845 0.386121 0.711911 Se\n0.262613 0.003306 0.096886 Se\n0.430494 0.101462 0.729832 Se\n0.812796 0.640027 0.535754 Se\n0.496511 0.563043 0.625902 Se\n0.684016 0.792783 0.914811 Se\n0.237387 0.996694 0.596886 Se\n0.438557 0.101433 0.234273 Se\n0.169155 0.613879 0.211911 Se\n0.563844 0.082012 0.015376 Se\n0.936156 0.917988 0.515376 Se\n0.502733 0.550626 0.122155 Se\n0.814444 0.216438 0.916060 Se\n0.187204 0.140027 0.964246 Se\n0.830845 0.113879 0.288089 Se\n0.582715 0.331240 0.812155 Se\n0.687204 0.359973 0.035754 Se\n0.938557 0.398567 0.765727 Se\n0.997267 0.449374 0.622155 Se\n0.828043 0.704795 0.171176 Se\n0.996511 0.936957 0.374098 Se\n0.803509 0.725262 0.671321 Se\n0.314958 0.868428 0.963227 Se\n0.002733 0.949374 0.877845 Se\n0.064713 0.192290 0.688369 Se\n0.925448 0.174923 0.564489 Se\n0.069506 0.898538 0.229832 Se\n0.314444 0.283562 0.083940 Se\n0.074552 0.674923 0.935511 Se\n0.561443 0.601433 0.265727 Se\n0.185556 0.716438 0.583940 Se\n0.814958 0.631572 0.036773 Se\n0.185042 0.131572 0.463227 Se\n0.062898 0.676778 0.441183 Se\n0.536339 0.096565 0.515306 Se\n0.669155 0.886121 0.788089 Se\n0.917285 0.668760 0.312155 Se\n0.184016 0.707217 0.085189 Se\n0.171957 0.204795 0.328824 Se\n0.003489 0.436957 0.125902 Se\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Na",
"Ga",
"Se"
],
"chemical_system": "Ga-Na-Se",
"density": 4.34582283116457,
"density_atomic": 0.037568724274731076,
"volume": 3832.9755076845972,
"volume_molar": 16.029665303409104,
"formula_full": "Na16 Ga48 Se80",
"formula_reduced": "NaGa3Se5",
"formula_anonymous": "AB3C5",
"energy": -589.52760681,
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"band_gap": 1.9413,
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"total_magnetization": 4.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.891000Z",
"spacegroup": 19
},
{
"id": "mp-1076880",
"created_at": "2022-09-04T14:44:19.657707Z",
"structure_string": "La28 Sm4 Co20 Cu12 O80\n1.0\n0.000673 0.002853 10.778794\n11.389130 0.006767 0.000599\n-5.685622 16.133691 -5.384971\nLa Sm Co Cu O\n28 4 20 12 80\ndirect\n0.301876 0.064367 0.111407 La\n0.307130 0.063428 0.609514 La\n0.306091 0.567492 0.611935 La\n0.804835 0.064973 0.610417 La\n0.805871 0.567618 0.111384 La\n0.807000 0.567074 0.612283 La\n0.194310 0.433375 0.388435 La\n0.192943 0.435688 0.890336 La\n0.198122 0.933467 0.386729 La\n0.193991 0.933744 0.888832 La\n0.693789 0.435016 0.388680 La\n0.693370 0.932772 0.388367 La\n0.694656 0.933730 0.888957 La\n0.053909 0.295284 0.111694 La\n0.057556 0.296049 0.610117 La\n0.055884 0.796239 0.612131 La\n0.559166 0.294253 0.111246 La\n0.559093 0.297501 0.612706 La\n0.553310 0.797040 0.112435 La\n0.556839 0.794857 0.611833 La\n0.447833 0.204887 0.388505 La\n0.449079 0.206107 0.888829 La\n0.442923 0.702638 0.385975 La\n0.444682 0.703200 0.888538 La\n0.945900 0.203037 0.387134 La\n0.942614 0.205669 0.888927 La\n0.943976 0.703694 0.387862 La\n0.943963 0.702916 0.888994 La\n0.299568 0.568861 0.108552 Sm\n0.802776 0.066741 0.109392 Sm\n0.693284 0.433179 0.891845 Sm\n0.053897 0.792525 0.110170 Sm\n0.004006 0.997927 0.497982 Co\n0.255485 0.251347 0.001442 Co\n0.255443 0.250156 0.499681 Co\n0.754614 0.250560 0.499912 Co\n0.105414 0.093931 0.250375 Co\n0.109088 0.097937 0.750980 Co\n0.109265 0.595320 0.248364 Co\n0.108982 0.593389 0.750773 Co\n0.611060 0.095845 0.251624 Co\n0.608580 0.097259 0.750901 Co\n0.604631 0.593990 0.247701 Co\n0.609763 0.594150 0.752166 Co\n0.355587 0.404177 0.245090 Co\n0.358781 0.402927 0.748178 Co\n0.354895 0.903129 0.247738 Co\n0.359160 0.906076 0.750609 Co\n0.857633 0.403821 0.248831 Co\n0.854984 0.403192 0.748991 Co\n0.860610 0.905778 0.250207 Co\n0.859034 0.906243 0.750988 Co\n0.002702 0.999244 0.002208 Cu\n0.001794 0.500797 0.000632 Cu\n0.002887 0.500516 0.499289 Cu\n0.503557 0.000028 0.000928 Cu\n0.503529 0.999038 0.499809 Cu\n0.503233 0.501611 0.001192 Cu\n0.503079 0.500991 0.499926 Cu\n0.252647 0.751005 0.001182 Cu\n0.252985 0.748611 0.498876 Cu\n0.753388 0.249646 0.000350 Cu\n0.753542 0.751009 0.001605 Cu\n0.752148 0.748746 0.499045 Cu\n0.120820 0.119074 0.484307 O\n0.117777 0.118747 0.985924 O\n0.119803 0.620252 0.486555 O\n0.120558 0.623361 0.990936 O\n0.619796 0.119286 0.486541 O\n0.622297 0.120889 0.989472 O\n0.620237 0.620862 0.486707 O\n0.619970 0.617584 0.984162 O\n0.134613 0.384789 0.015990 O\n0.133016 0.380979 0.513074 O\n0.131740 0.878380 0.017417 O\n0.137535 0.879116 0.515754 O\n0.631736 0.378138 0.009720 O\n0.632430 0.380690 0.512602 O\n0.636843 0.883630 0.017136 O\n0.632386 0.878323 0.511811 O\n0.371841 0.114419 0.486173 O\n0.372099 0.114984 0.985594 O\n0.369894 0.616444 0.486603 O\n0.369553 0.616405 0.989315 O\n0.870304 0.115760 0.485042 O\n0.869619 0.114750 0.990386 O\n0.870985 0.616622 0.487220 O\n0.867783 0.613424 0.985400 O\n0.385175 0.390585 0.017472 O\n0.385012 0.384909 0.512816 O\n0.382174 0.884212 0.012423 O\n0.383326 0.882121 0.511218 O\n0.879555 0.383349 0.009485 O\n0.885532 0.385772 0.513894 O\n0.886699 0.886920 0.020474 O\n0.882345 0.882637 0.514560 O\n0.100921 0.117525 0.147846 O\n0.088813 0.107535 0.640103 O\n0.104325 0.616267 0.145145 O\n0.097874 0.614589 0.646613 O\n0.607519 0.114122 0.147772 O\n0.595517 0.114769 0.645372 O\n0.603302 0.615769 0.145039 O\n0.597910 0.612850 0.646772 O\n0.449527 0.386003 0.351017 O\n0.459324 0.386490 0.852806 O\n0.446940 0.885087 0.353153 O\n0.453597 0.885311 0.855006 O\n0.951405 0.385382 0.353855 O\n0.954269 0.386230 0.853763 O\n0.950363 0.893732 0.360824 O\n0.951204 0.885415 0.855686 O\n0.338629 0.279813 0.136488 O\n0.335686 0.282628 0.636935 O\n0.346855 0.780212 0.143444 O\n0.348008 0.783169 0.645428 O\n0.843295 0.280093 0.143202 O\n0.833880 0.284229 0.637571 O\n0.858870 0.781654 0.146956 O\n0.845464 0.782635 0.645757 O\n0.197915 0.214538 0.361074 O\n0.201580 0.218374 0.862153 O\n0.200256 0.718023 0.354670 O\n0.200808 0.716109 0.856844 O\n0.697462 0.217823 0.362119 O\n0.700206 0.220089 0.856879 O\n0.699320 0.715388 0.354072 O\n0.702574 0.719319 0.857203 O\n0.420810 0.070896 0.249512 O\n0.418142 0.073698 0.749656 O\n0.413546 0.570374 0.242920 O\n0.419347 0.570653 0.749995 O\n0.914178 0.071787 0.245242 O\n0.920268 0.073816 0.750090 O\n0.920899 0.571185 0.249725 O\n0.919865 0.569475 0.750441 O\n0.169354 0.427848 0.250031 O\n0.170425 0.424975 0.750215 O\n0.164061 0.924476 0.244497 O\n0.170710 0.931834 0.751133 O\n0.668625 0.427693 0.249818 O\n0.669930 0.427668 0.755920 O\n0.671892 0.928548 0.250644 O\n0.670130 0.930675 0.750674 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-La-O-Sm",
"density": 6.4638339803917715,
"density_atomic": 0.07268398999593106,
"volume": 1981.1790740720382,
"volume_molar": 8.285374482519641,
"formula_full": "La28 Sm4 Co20 Cu12 O80",
"formula_reduced": "La7SmCo5Cu3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1081.23776468,
"energy_per_atom": -7.508595588055556,
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"formation_energy": null,
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"energy_uncorrected": -993.51776468,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:41.279000Z",
"spacegroup": 1
},
{
"id": "mp-1196158",
"created_at": "2022-09-04T14:44:19.821684Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:37.004000Z",
"spacegroup": 14
},
{
"id": "mp-1099694",
"created_at": "2022-09-04T14:45:06.342521Z",
"structure_string": "Sr16 Ca16 Co32 O80\n1.0\n-0.000576 -0.003189 10.763524\n11.159664 0.002646 -0.000617\n-5.575993 15.512117 -5.385378\nSr Ca Co O\n16 16 32 80\ndirect\n0.307855 0.559571 0.610507 Sr\n0.806511 0.061402 0.609909 Sr\n0.808382 0.561506 0.611223 Sr\n0.195455 0.436692 0.386332 Sr\n0.197246 0.438847 0.890997 Sr\n0.694156 0.438813 0.385253 Sr\n0.695957 0.933083 0.385362 Sr\n0.699610 0.936792 0.890514 Sr\n0.061362 0.297498 0.610854 Sr\n0.057578 0.799831 0.610358 Sr\n0.557678 0.301126 0.611798 Sr\n0.555136 0.797587 0.609723 Sr\n0.443741 0.199378 0.385825 Sr\n0.444511 0.199376 0.888396 Sr\n0.948190 0.198887 0.385951 Sr\n0.948746 0.202197 0.890400 Sr\n0.305040 0.069644 0.109205 Ca\n0.303029 0.062066 0.604399 Ca\n0.302599 0.565324 0.111338 Ca\n0.807476 0.066681 0.109140 Ca\n0.804308 0.567345 0.111830 Ca\n0.196793 0.932417 0.390737 Ca\n0.200256 0.937113 0.894445 Ca\n0.693063 0.437495 0.893514 Ca\n0.056947 0.293350 0.110139 Ca\n0.053358 0.795886 0.110244 Ca\n0.549844 0.291539 0.108568 Ca\n0.553167 0.790273 0.107610 Ca\n0.444939 0.705958 0.391017 Ca\n0.446996 0.704777 0.892567 Ca\n0.946611 0.706978 0.390919 Ca\n0.946072 0.710898 0.894036 Ca\n0.010574 0.003054 0.005648 Co\n0.004858 -0.001461 0.498611 Co\n0.006018 0.503871 0.003583 Co\n0.001997 0.500476 0.496561 Co\n0.506620 0.001690 0.005730 Co\n0.502233 -0.001303 0.498910 Co\n0.507785 0.502804 0.006378 Co\n0.501926 0.499152 0.496553 Co\n0.257247 0.253171 0.005558 Co\n0.253082 0.246603 0.497123 Co\n0.256889 0.752566 0.004071 Co\n0.252289 0.748731 0.497529 Co\n0.757123 0.254301 0.005701 Co\n0.752440 0.249036 0.496313 Co\n0.757403 0.750319 0.004181 Co\n0.752464 0.748237 0.497266 Co\n0.109230 0.088086 0.247892 Co\n0.115746 0.092123 0.751837 Co\n0.106544 0.597250 0.247760 Co\n0.112166 0.600660 0.753020 Co\n0.605628 0.087313 0.244491 Co\n0.607025 0.097035 0.749182 Co\n0.606181 0.591761 0.246333 Co\n0.611746 0.594277 0.753152 Co\n0.357079 0.409666 0.248069 Co\n0.363865 0.407030 0.751334 Co\n0.353986 0.899764 0.246471 Co\n0.359375 0.903469 0.750924 Co\n0.858310 0.409132 0.247837 Co\n0.861229 0.413703 0.756502 Co\n0.859625 0.901099 0.245329 Co\n0.864511 0.904227 0.751607 Co\n0.126099 0.115348 0.489013 O\n0.129516 0.125384 0.993674 O\n0.121327 0.624751 0.487841 O\n0.117331 0.624239 0.993195 O\n0.629236 0.128361 0.492345 O\n0.624260 0.117062 0.996146 O\n0.620337 0.623031 0.488145 O\n0.621714 0.618229 0.985339 O\n0.140042 0.382943 0.021586 O\n0.129530 0.377922 0.505283 O\n0.134279 0.887648 0.012891 O\n0.131550 0.878861 0.504678 O\n0.632011 0.386078 0.014767 O\n0.630639 0.379396 0.505364 O\n0.641149 0.870950 0.013855 O\n0.625995 0.875928 0.502806 O\n0.371865 0.111992 0.489370 O\n0.369554 0.117589 0.990732 O\n0.372835 0.620044 0.487422 O\n0.381668 0.615542 0.993444 O\n0.877419 0.118886 0.492040 O\n0.883032 0.118677 0.997510 O\n0.874205 0.619421 0.488377 O\n0.868312 0.626579 0.989621 O\n0.385484 0.381766 0.018043 O\n0.381167 0.376600 0.505141 O\n0.392739 0.884437 0.012900 O\n0.377128 0.879659 0.506724 O\n0.885712 0.393691 0.013938 O\n0.875173 0.371966 0.503383 O\n0.890096 0.884817 0.018801 O\n0.881092 0.877585 0.503968 O\n0.097427 0.105837 0.144496 O\n0.092816 0.090251 0.642867 O\n0.084738 0.607449 0.141174 O\n0.075102 0.589231 0.641146 O\n0.587453 0.101536 0.140027 O\n0.579631 0.092689 0.639624 O\n0.588123 0.605060 0.140711 O\n0.577177 0.586240 0.641384 O\n0.433975 0.408516 0.357282 O\n0.446099 0.400219 0.858110 O\n0.433809 0.898615 0.354494 O\n0.445103 0.897534 0.859129 O\n0.935600 0.411638 0.357583 O\n0.944456 0.408188 0.864355 O\n0.940370 0.899200 0.353299 O\n0.947619 0.900574 0.860452 O\n0.346586 0.288833 0.147123 O\n0.330326 0.295500 0.641492 O\n0.334657 0.786056 0.139205 O\n0.327106 0.795200 0.641782 O\n0.845065 0.291381 0.144714 O\n0.833365 0.306126 0.646527 O\n0.840133 0.782011 0.140486 O\n0.830004 0.797939 0.641782 O\n0.185899 0.196763 0.356961 O\n0.189778 0.208141 0.858259 O\n0.191407 0.705064 0.356408 O\n0.200503 0.711915 0.861615 O\n0.685585 0.195833 0.354585 O\n0.685357 0.209437 0.858091 O\n0.693447 0.695888 0.354639 O\n0.702908 0.708381 0.857564 O\n0.425386 0.055384 0.240511 O\n0.425972 0.058484 0.742844 O\n0.426705 0.569661 0.248487 O\n0.435969 0.570093 0.758166 O\n0.926779 0.058250 0.240169 O\n0.938184 0.059964 0.750282 O\n0.927372 0.570456 0.249006 O\n0.937132 0.573859 0.760376 O\n0.175433 0.435301 0.241096 O\n0.188375 0.444414 0.752031 O\n0.174791 0.927828 0.247977 O\n0.185893 0.935619 0.759434 O\n0.674302 0.430199 0.239016 O\n0.683570 0.438003 0.759399 O\n0.677643 0.928208 0.239396 O\n0.688574 0.943478 0.751531 O\n",
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"elements": [
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],
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"formula_full": "Sr16 Ca16 Co32 O80",
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},
{
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"structure_string": "Si48 O96\n1.0\n-10.160007 10.160007 6.825548\n10.160007 -10.160007 6.825548\n10.160007 10.160007 -6.825548\nSi O\n48 96\ndirect\n0.922545 0.077455 0.000000 Si\n0.941319 0.854449 0.523814 Si\n0.330636 0.417505 0.476186 Si\n0.719978 0.264001 0.698157 Si\n0.582495 0.669364 0.523814 Si\n0.577038 0.431160 0.302973 Si\n0.565844 0.264001 0.544022 Si\n0.145551 0.058681 0.476186 Si\n0.725936 0.871814 0.302973 Si\n0.077455 0.077455 0.154911 Si\n0.692384 0.077184 0.764669 Si\n0.922816 0.687486 0.615201 Si\n0.735999 0.434156 0.455978 Si\n0.978178 0.280022 0.544022 Si\n0.568840 0.871814 0.145878 Si\n0.719978 0.021822 0.455978 Si\n0.072285 0.687486 0.764669 Si\n0.582495 0.058681 0.913130 Si\n0.683212 0.683212 0.366425 Si\n0.577038 0.274064 0.145878 Si\n0.922545 0.922545 0.845089 Si\n0.683212 0.316788 0.000000 Si\n0.077455 0.922545 0.000000 Si\n0.739885 0.673127 0.686313 Si\n0.312514 0.077184 0.384799 Si\n0.316788 0.683212 0.000000 Si\n0.922816 0.307616 0.235331 Si\n0.326873 0.013186 0.066758 Si\n0.735999 0.280022 0.301843 Si\n0.128186 0.274064 0.697027 Si\n0.978178 0.434156 0.698157 Si\n0.725936 0.422962 0.854122 Si\n0.326873 0.260115 0.313687 Si\n0.312514 0.927715 0.235331 Si\n0.072285 0.307616 0.384799 Si\n0.739885 0.053572 0.066758 Si\n0.316788 0.316788 0.633575 Si\n0.986814 0.673127 0.933242 Si\n0.941319 0.417505 0.086870 Si\n0.946428 0.013186 0.686313 Si\n0.692384 0.927715 0.615201 Si\n0.145551 0.669364 0.086870 Si\n0.568840 0.422962 0.697027 Si\n0.986814 0.053572 0.313687 Si\n0.330636 0.854449 0.913130 Si\n0.128186 0.431160 0.854122 Si\n0.946428 0.260115 0.933242 Si\n0.565844 0.021822 0.301843 Si\n0.821809 0.392301 0.057357 O\n0.021265 0.112034 0.090769 O\n0.021751 0.559450 0.704206 O\n0.977354 0.993724 0.779758 O\n0.604024 0.036798 0.818714 O\n0.076592 0.673854 0.001559 O\n0.613017 0.227151 0.614134 O\n0.052455 0.255024 0.598784 O\n0.838268 0.161732 0.500000 O\n0.006276 0.786035 0.983630 O\n0.446200 0.553800 0.500000 O\n0.836869 0.171492 0.162288 O\n0.670405 0.743210 0.299368 O\n0.213965 0.993724 0.016370 O\n0.235548 0.665056 0.057357 O\n0.828508 0.990796 0.665377 O\n0.214690 0.395976 0.432773 O\n0.076592 0.075033 0.402738 O\n0.821809 0.764452 0.429508 O\n0.040155 0.346680 0.306525 O\n0.443842 0.743210 0.072805 O\n0.682455 0.144756 0.704206 O\n0.213965 0.197595 0.220242 O\n0.021751 0.317545 0.462301 O\n0.058757 0.147578 0.704637 O\n0.661732 0.161732 0.323464 O\n0.653320 0.959845 0.693475 O\n0.924967 0.327705 0.001559 O\n0.802405 0.022646 0.016370 O\n0.661732 0.338268 0.500000 O\n0.058757 0.354120 0.911180 O\n0.656240 0.255024 0.202570 O\n0.443842 0.371037 0.700632 O\n0.147352 0.363377 0.783976 O\n0.009204 0.171492 0.334623 O\n0.021265 0.930496 0.909231 O\n0.628963 0.556158 0.299368 O\n0.636623 0.852648 0.216024 O\n0.218084 0.036798 0.432773 O\n0.977354 0.197595 0.983630 O\n0.235548 0.178191 0.570492 O\n0.214690 0.781916 0.818714 O\n0.546329 0.343760 0.598784 O\n0.656240 0.453671 0.401216 O\n0.256790 0.556158 0.927195 O\n0.326146 0.327705 0.402738 O\n0.613017 0.998883 0.385866 O\n0.052455 0.453671 0.797430 O\n0.887966 0.978735 0.909231 O\n0.546329 0.947545 0.202570 O\n0.628963 0.329595 0.072805 O\n0.963202 0.781916 0.567227 O\n0.009204 0.674581 0.837712 O\n0.772849 0.386983 0.385866 O\n0.852422 0.557059 0.911180 O\n0.442941 0.354120 0.295363 O\n0.645880 0.941243 0.088820 O\n0.672295 0.075033 0.998441 O\n0.604024 0.785310 0.567227 O\n0.053800 0.946200 0.500000 O\n0.802405 0.786035 0.779758 O\n0.828508 0.163131 0.837712 O\n0.852422 0.941243 0.295363 O\n0.006276 0.022646 0.220242 O\n0.040155 0.733630 0.693475 O\n0.326146 0.923408 0.998441 O\n0.645880 0.557059 0.704637 O\n0.325419 0.990796 0.162288 O\n0.682455 0.978249 0.537699 O\n0.440550 0.978249 0.295794 O\n0.325419 0.163131 0.334623 O\n0.334944 0.392301 0.570492 O\n0.924967 0.923408 0.597262 O\n0.218084 0.785310 0.181286 O\n0.053800 0.553800 0.107600 O\n0.744976 0.947545 0.401216 O\n0.579401 0.363377 0.216024 O\n0.256790 0.329595 0.700632 O\n0.744976 0.343760 0.797430 O\n0.838268 0.338268 0.676536 O\n0.963202 0.395976 0.181286 O\n0.266370 0.959845 0.306525 O\n0.672295 0.673854 0.597262 O\n0.670405 0.371037 0.927195 O\n0.607699 0.178191 0.942643 O\n0.607699 0.665056 0.429508 O\n0.855244 0.317545 0.295794 O\n0.440550 0.144756 0.462301 O\n0.855244 0.559450 0.537699 O\n0.636623 0.420599 0.783976 O\n0.442941 0.147578 0.088820 O\n0.001117 0.386983 0.614134 O\n0.334944 0.764452 0.942643 O\n0.446200 0.946200 0.892400 O\n0.836869 0.674581 0.665377 O\n0.069504 0.978735 0.090769 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6992833805705814,
"density_atomic": 0.051094830325697935,
"volume": 2818.289033980328,
"volume_molar": 11.786203656245805,
"formula_full": "Si48 O96",
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"band_gap": 5.72,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.874000Z",
"spacegroup": 119
},
{
"id": "mp-1076165",
"created_at": "2022-09-04T14:43:38.960716Z",
"structure_string": "Sr32 Fe28 Co4 O80\n1.0\n-0.021801 -0.001186 11.100497\n11.475984 -0.002664 -0.022538\n-5.731106 15.862552 -5.540636\nSr Fe Co O\n32 28 4 80\ndirect\n0.307029 0.061531 0.108295 Sr\n0.306371 0.063883 0.609609 Sr\n0.303086 0.563843 0.108573 Sr\n0.306402 0.563769 0.609790 Sr\n0.804423 0.062225 0.108590 Sr\n0.806742 0.063885 0.609555 Sr\n0.809193 0.565281 0.107678 Sr\n0.806797 0.563818 0.609647 Sr\n0.197281 0.436328 0.390654 Sr\n0.194199 0.437061 0.891505 Sr\n0.197352 0.936332 0.390566 Sr\n0.198115 0.935656 0.891275 Sr\n0.696796 0.436042 0.390168 Sr\n0.701420 0.438990 0.892062 Sr\n0.696581 0.936106 0.390291 Sr\n0.695901 0.936856 0.891649 Sr\n0.055737 0.294926 0.108976 Sr\n0.057110 0.295787 0.609573 Sr\n0.053270 0.793635 0.108359 Sr\n0.057126 0.796086 0.609689 Sr\n0.557162 0.292433 0.108544 Sr\n0.555790 0.295542 0.609418 Sr\n0.559765 0.797264 0.107714 Sr\n0.555879 0.796082 0.609800 Sr\n0.447277 0.204133 0.390346 Sr\n0.448421 0.202688 0.891606 Sr\n0.447237 0.703861 0.390335 Sr\n0.451893 0.707626 0.892158 Sr\n0.946456 0.204561 0.390557 Sr\n0.947086 0.205882 0.891397 Sr\n0.946664 0.703825 0.390445 Sr\n0.945653 0.703975 0.891080 Sr\n0.003862 0.999536 0.499205 Fe\n0.004293 0.500097 0.500085 Fe\n0.504171 0.999915 0.499956 Fe\n0.505441 0.501074 0.999914 Fe\n0.504566 0.500448 0.500776 Fe\n0.255032 0.251001 0.000319 Fe\n0.253846 0.249640 0.499320 Fe\n0.254766 0.750718 0.000399 Fe\n0.254022 0.749890 0.499639 Fe\n0.754516 0.249409 0.999860 Fe\n0.754430 0.250181 0.500473 Fe\n0.754440 0.750368 0.500610 Fe\n0.108796 0.091173 0.251061 Fe\n0.108079 0.090765 0.750317 Fe\n0.108798 0.591130 0.251511 Fe\n0.108501 0.591008 0.750326 Fe\n0.608179 0.090828 0.250895 Fe\n0.608251 0.091015 0.750339 Fe\n0.607898 0.590287 0.249257 Fe\n0.607489 0.589993 0.748914 Fe\n0.357858 0.408607 0.249575 Fe\n0.358193 0.409528 0.750626 Fe\n0.357509 0.908767 0.249495 Fe\n0.357676 0.909066 0.749266 Fe\n0.857569 0.408981 0.249591 Fe\n0.857080 0.408557 0.748241 Fe\n0.858828 0.910560 0.251679 Fe\n0.857336 0.908911 0.749343 Fe\n0.003693 0.999320 0.999721 Co\n0.004988 0.500147 0.000371 Co\n0.504423 0.999321 0.999605 Co\n0.755562 0.751559 0.000426 Co\n0.124417 0.122243 0.491962 O\n0.120735 0.117435 0.992211 O\n0.124185 0.621857 0.491818 O\n0.120483 0.618081 0.992192 O\n0.624232 0.121863 0.491551 O\n0.624938 0.122990 0.992390 O\n0.624425 0.621980 0.491454 O\n0.623885 0.620301 0.991688 O\n0.130426 0.378161 0.008033 O\n0.132433 0.378168 0.508303 O\n0.134314 0.875645 0.008212 O\n0.132775 0.878071 0.508711 O\n0.633910 0.376882 0.008290 O\n0.632610 0.377882 0.507975 O\n0.631760 0.880440 0.007190 O\n0.632614 0.877828 0.508092 O\n0.374735 0.119489 0.491820 O\n0.373209 0.120090 0.992263 O\n0.374589 0.619426 0.491613 O\n0.373157 0.620262 0.991773 O\n0.874256 0.119625 0.491665 O\n0.872971 0.121950 0.991559 O\n0.874293 0.619589 0.491703 O\n0.878211 0.614055 0.990754 O\n0.382199 0.379596 0.008253 O\n0.382839 0.380405 0.508233 O\n0.382020 0.879458 0.007735 O\n0.383114 0.880521 0.508436 O\n0.887316 0.384076 0.008154 O\n0.882631 0.380586 0.508135 O\n0.888865 0.887531 0.008018 O\n0.882494 0.880201 0.508345 O\n0.086003 0.100294 0.144308 O\n0.081330 0.095148 0.640166 O\n0.086418 0.601200 0.145901 O\n0.080957 0.594747 0.639647 O\n0.583685 0.097858 0.144133 O\n0.581425 0.094612 0.639843 O\n0.581480 0.595788 0.140334 O\n0.580010 0.593519 0.638001 O\n0.441346 0.404918 0.359863 O\n0.440866 0.403269 0.859391 O\n0.441146 0.905035 0.360084 O\n0.440088 0.903062 0.856120 O\n0.941246 0.405375 0.360129 O\n0.940403 0.397893 0.853610 O\n0.942294 0.906621 0.362265 O\n0.942004 0.900773 0.856356 O\n0.330189 0.294935 0.139505 O\n0.331111 0.295252 0.639957 O\n0.331824 0.795637 0.140045 O\n0.330950 0.794286 0.639028 O\n0.831916 0.294814 0.140506 O\n0.830043 0.294469 0.637633 O\n0.835894 0.796605 0.144655 O\n0.829842 0.794795 0.638391 O\n0.192158 0.205360 0.362108 O\n0.190914 0.203776 0.860572 O\n0.191921 0.705533 0.362126 O\n0.191452 0.704005 0.859667 O\n0.691746 0.205796 0.361070 O\n0.691362 0.205000 0.859764 O\n0.691229 0.704704 0.359883 O\n0.691556 0.705250 0.855468 O\n0.434650 0.060509 0.250481 O\n0.435091 0.060986 0.749417 O\n0.435384 0.560018 0.250009 O\n0.434739 0.560592 0.750016 O\n0.935497 0.061536 0.250769 O\n0.935015 0.060161 0.749382 O\n0.934933 0.560046 0.250202 O\n0.935598 0.560820 0.749652 O\n0.186208 0.439626 0.250597 O\n0.184989 0.439607 0.749794 O\n0.185440 0.939658 0.250393 O\n0.184655 0.939801 0.749658 O\n0.685011 0.439390 0.249864 O\n0.684355 0.439042 0.748952 O\n0.685499 0.939587 0.250749 O\n0.684781 0.939894 0.749985 O\n",
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"elements": [
"Sr",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O-Sr",
"density": 4.835157021359085,
"density_atomic": 0.07127077608587466,
"volume": 2020.463476172806,
"volume_molar": 8.449663509688571,
"formula_full": "Sr32 Fe28 Co4 O80",
"formula_reduced": "Sr8Fe7CoO20",
"formula_anonymous": "AB7C8D20",
"energy": -946.98844654,
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"updated_at": "2021-11-28T01:36:16.786000Z",
"spacegroup": 1
}
]
}