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{
"id": "mp-1181395",
"created_at": "2022-09-04T14:41:21.065585Z",
"structure_string": "La8 S12 O64\n1.0\n7.297124 0.000000 0.000000\n0.000000 12.775180 0.000000\n0.000000 11.996578 14.205891\nLa S O\n8 12 64\ndirect\n0.870925 0.235074 0.081622 La\n0.629075 0.235074 0.581622 La\n0.129075 0.764926 0.918378 La\n0.370925 0.764926 0.418378 La\n0.087236 0.164949 0.313900 La\n0.412764 0.164949 0.813900 La\n0.912764 0.835051 0.686100 La\n0.587236 0.835051 0.186100 La\n0.623663 0.187012 0.948479 S\n0.876337 0.187012 0.448479 S\n0.376337 0.812988 0.051521 S\n0.123663 0.812988 0.551521 S\n0.816629 0.462741 0.099725 S\n0.683371 0.462741 0.599725 S\n0.183371 0.537259 0.900275 S\n0.316629 0.537259 0.400275 S\n0.877107 0.908608 0.304948 S\n0.622893 0.908608 0.804948 S\n0.122893 0.091392 0.695052 S\n0.377107 0.091392 0.195052 S\n0.710158 0.841568 0.361976 O\n0.789842 0.841568 0.861976 O\n0.289842 0.158432 0.638024 O\n0.210158 0.158432 0.138024 O\n0.853660 0.936976 0.212912 O\n0.646340 0.936976 0.712912 O\n0.146340 0.063024 0.787088 O\n0.353660 0.063024 0.287088 O\n0.897453 0.050416 0.275275 O\n0.602547 0.050416 0.775275 O\n0.102547 0.949584 0.724725 O\n0.397453 0.949584 0.224725 O\n0.043445 0.828689 0.354247 O\n0.456555 0.828689 0.854247 O\n0.956555 0.171311 0.645753 O\n0.543445 0.171311 0.145753 O\n0.422209 0.201297 0.933457 O\n0.077791 0.201297 0.433457 O\n0.577791 0.798703 0.066543 O\n0.922209 0.798703 0.566543 O\n0.709030 0.301583 0.937090 O\n0.790970 0.301583 0.437090 O\n0.290970 0.698417 0.062910 O\n0.209030 0.698417 0.562910 O\n0.669176 0.060479 0.047932 O\n0.830824 0.060479 0.547932 O\n0.330824 0.939521 0.952068 O\n0.169176 0.939521 0.452068 O\n0.697800 0.171445 0.880784 O\n0.802200 0.171445 0.380784 O\n0.302200 0.828555 0.119216 O\n0.197800 0.828555 0.619216 O\n0.935081 0.586970 0.046273 O\n0.564919 0.586970 0.546273 O\n0.064919 0.413030 0.953727 O\n0.435081 0.413030 0.453727 O\n0.947642 0.334679 0.161429 O\n0.552358 0.334679 0.661429 O\n0.052358 0.665321 0.838571 O\n0.447642 0.665321 0.338571 O\n0.686172 0.459367 0.158921 O\n0.813828 0.459367 0.658921 O\n0.313828 0.540633 0.841079 O\n0.186172 0.540633 0.341079 O\n0.736923 0.443642 0.034524 O\n0.763077 0.443642 0.534524 O\n0.263077 0.556358 0.965476 O\n0.236923 0.556358 0.465476 O\n0.314431 0.400568 0.195432 O\n0.185569 0.400568 0.695432 O\n0.685569 0.599432 0.804568 O\n0.814431 0.599432 0.304568 O\n0.058999 0.136998 0.979940 O\n0.441001 0.136998 0.479940 O\n0.941001 0.863002 0.020060 O\n0.558999 0.863002 0.520060 O\n0.215286 0.443662 0.225306 O\n0.284714 0.443662 0.725306 O\n0.784714 0.556338 0.774694 O\n0.715286 0.556338 0.274694 O\n0.433023 0.197456 0.395149 O\n0.066977 0.197456 0.895149 O\n0.566977 0.802544 0.604851 O\n0.933023 0.802544 0.104851 O\n",
"nsites": 84,
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"elements": [
"La",
"S",
"O"
],
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"energy": -550.55676006,
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"spacegroup": 14
},
{
"id": "mp-1208862",
"created_at": "2022-09-04T14:45:38.325328Z",
"structure_string": "Sm4 Mg4 B20 O40\n1.0\n7.682532 0.000000 0.000000\n0.000000 8.707369 0.000000\n0.000000 8.203545 9.457238\nSm Mg B O\n4 4 20 40\ndirect\n0.186622 0.947829 0.237707 Sm\n0.813378 0.052171 0.762293 Sm\n0.686622 0.052171 0.262293 Sm\n0.313378 0.947829 0.737707 Sm\n0.909344 0.523136 0.373593 Mg\n0.090656 0.476864 0.626407 Mg\n0.409344 0.476864 0.126407 Mg\n0.590656 0.523136 0.873593 Mg\n0.826343 0.910318 0.105366 B\n0.173657 0.089682 0.894634 B\n0.326343 0.089682 0.394634 B\n0.673657 0.910318 0.605366 B\n0.577455 0.655467 0.260008 B\n0.422545 0.344533 0.739992 B\n0.077455 0.344533 0.239992 B\n0.922545 0.655467 0.760008 B\n0.813869 0.480003 0.087567 B\n0.186131 0.519997 0.912433 B\n0.313869 0.519997 0.412433 B\n0.686131 0.480003 0.587567 B\n0.467440 0.723627 0.555774 B\n0.532560 0.276373 0.444226 B\n0.967440 0.276373 0.944226 B\n0.032560 0.723627 0.055774 B\n0.598088 0.844111 0.998869 B\n0.401912 0.155889 0.001131 B\n0.098088 0.155889 0.501131 B\n0.901912 0.844111 0.498869 B\n0.914676 0.315619 0.192776 O\n0.085324 0.684381 0.807224 O\n0.414676 0.684381 0.307224 O\n0.585324 0.315619 0.692776 O\n0.875161 0.674875 0.009944 O\n0.124839 0.325125 0.990056 O\n0.375161 0.325125 0.490056 O\n0.624839 0.674875 0.509944 O\n0.391605 0.908677 0.418876 O\n0.608395 0.091323 0.581124 O\n0.891605 0.091323 0.081124 O\n0.108395 0.908677 0.918876 O\n0.712231 0.799619 0.232539 O\n0.287769 0.200381 0.767461 O\n0.212231 0.200381 0.267461 O\n0.787769 0.799619 0.732539 O\n0.652182 0.428474 0.071487 O\n0.347818 0.571526 0.928513 O\n0.152182 0.571526 0.428513 O\n0.847818 0.428474 0.571487 O\n0.773292 0.971392 0.482719 O\n0.226708 0.028608 0.517281 O\n0.273292 0.028608 0.017281 O\n0.726708 0.971392 0.982719 O\n0.651129 0.450279 0.366139 O\n0.348871 0.549721 0.633861 O\n0.151129 0.549721 0.133861 O\n0.848871 0.450279 0.866139 O\n0.531518 0.686852 0.130250 O\n0.468482 0.313148 0.869750 O\n0.031518 0.313148 0.369750 O\n0.968482 0.686852 0.630250 O\n0.952682 0.878680 0.381020 O\n0.047318 0.121320 0.618980 O\n0.452682 0.121320 0.118980 O\n0.547318 0.878680 0.881020 O\n0.972332 0.765991 0.148291 O\n0.027668 0.234009 0.851709 O\n0.472332 0.234009 0.351709 O\n0.527668 0.765991 0.648291 O\n",
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"elements": [
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"density": 4.081160038492894,
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"formula_full": "Sm4 Mg4 B20 O40",
"formula_reduced": "SmMg(BO2)5",
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"energy": -567.7420227700001,
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"updated_at": "2021-11-28T01:37:03.151000Z",
"spacegroup": 14
},
{
"id": "mp-581595",
"created_at": "2022-09-04T14:41:05.966086Z",
"structure_string": "Pu26 Zn116\n1.0\n14.470729 0.000000 0.000000\n-7.235365 12.532020 0.000000\n0.000000 0.000000 13.964823\nPu Zn\n26 116\ndirect\n0.409540 0.204770 0.552779 Pu\n0.458429 0.541571 0.750000 Pu\n0.874609 0.749219 0.250000 Pu\n0.083143 0.541571 0.750000 Pu\n0.795230 0.590460 0.947221 Pu\n0.795230 0.204770 0.552779 Pu\n0.458429 0.916857 0.750000 Pu\n0.795230 0.204770 0.947221 Pu\n0.795230 0.590460 0.552779 Pu\n0.916857 0.458429 0.250000 Pu\n0.125391 0.874609 0.750000 Pu\n0.874609 0.125391 0.250000 Pu\n0.590460 0.795230 0.052779 Pu\n0.204770 0.409540 0.052779 Pu\n0.590460 0.795230 0.447221 Pu\n0.204770 0.795230 0.447221 Pu\n0.000000 0.000000 0.000000 Pu\n0.541571 0.083143 0.250000 Pu\n0.250781 0.125391 0.250000 Pu\n0.749219 0.874609 0.750000 Pu\n0.204770 0.409540 0.447221 Pu\n0.409540 0.204770 0.947221 Pu\n0.125391 0.250781 0.750000 Pu\n0.000000 0.000000 0.500000 Pu\n0.204770 0.795230 0.052779 Pu\n0.541571 0.458429 0.250000 Pu\n0.471469 0.235735 0.158588 Zn\n1.000000 0.200443 0.000000 Zn\n0.634865 0.964330 0.602081 Zn\n0.365135 0.329464 0.397919 Zn\n0.601373 0.398627 0.051214 Zn\n0.634865 0.670536 0.897919 Zn\n0.964330 0.634865 0.102081 Zn\n0.202745 0.601373 0.948786 Zn\n0.095081 0.904919 0.344325 Zn\n0.564131 0.128262 0.643623 Zn\n0.809838 0.904919 0.344325 Zn\n0.730761 0.269239 0.750000 Zn\n0.435869 0.871738 0.356377 Zn\n0.329464 0.365135 0.897919 Zn\n0.035670 0.670536 0.897919 Zn\n0.528531 0.764265 0.841412 Zn\n0.799557 0.799557 0.000000 Zn\n0.365135 0.035670 0.397919 Zn\n0.904919 0.809838 0.655675 Zn\n0.916032 0.635383 0.750000 Zn\n0.200443 0.200443 0.500000 Zn\n0.000000 0.000000 0.750000 Zn\n0.670536 0.035670 0.102081 Zn\n0.601373 0.398627 0.448786 Zn\n0.235735 0.471469 0.841412 Zn\n0.764265 0.528531 0.341412 Zn\n0.764265 0.528531 0.158588 Zn\n0.964330 0.329464 0.102081 Zn\n0.280649 0.916032 0.250000 Zn\n0.471469 0.235735 0.341412 Zn\n0.035670 0.365135 0.602081 Zn\n0.333333 0.666667 0.750000 Zn\n0.904919 0.809838 0.844325 Zn\n0.035670 0.365135 0.897919 Zn\n0.799557 0.000000 0.000000 Zn\n0.670536 0.035670 0.397919 Zn\n0.365135 0.035670 0.102081 Zn\n0.364617 0.083968 0.750000 Zn\n0.916032 0.280649 0.750000 Zn\n0.000000 0.799557 0.000000 Zn\n0.435869 0.564131 0.143623 Zn\n0.128262 0.564131 0.356377 Zn\n0.719351 0.083968 0.750000 Zn\n0.095081 0.190162 0.155675 Zn\n0.035670 0.670536 0.602081 Zn\n0.329464 0.365135 0.602081 Zn\n0.564131 0.128262 0.856377 Zn\n0.634865 0.670536 0.602081 Zn\n0.365135 0.329464 0.102081 Zn\n0.435869 0.564131 0.356377 Zn\n0.500000 0.000000 0.500000 Zn\n0.601373 0.202745 0.051214 Zn\n0.797255 0.398627 0.448786 Zn\n0.730761 0.461523 0.750000 Zn\n0.398627 0.797255 0.948786 Zn\n0.666667 0.333333 0.903818 Zn\n0.670536 0.634865 0.102081 Zn\n0.764265 0.235735 0.158588 Zn\n0.280649 0.364617 0.250000 Zn\n0.398627 0.601373 0.551214 Zn\n0.000000 0.000000 0.250000 Zn\n0.202745 0.601373 0.551214 Zn\n0.764265 0.235735 0.341412 Zn\n0.809838 0.904919 0.155675 Zn\n0.329464 0.964330 0.897919 Zn\n0.871738 0.435869 0.856377 Zn\n0.128262 0.564131 0.143623 Zn\n0.964330 0.329464 0.397919 Zn\n0.635383 0.719351 0.250000 Zn\n0.564131 0.435869 0.856377 Zn\n0.904919 0.095081 0.655675 Zn\n0.799557 0.799557 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.190162 0.095081 0.655675 Zn\n0.200443 0.200443 0.000000 Zn\n0.200443 0.000000 0.500000 Zn\n0.083968 0.364617 0.250000 Zn\n0.670536 0.634865 0.397919 Zn\n0.528531 0.764265 0.658588 Zn\n0.797255 0.398627 0.051214 Zn\n1.000000 0.200443 0.500000 Zn\n0.601373 0.202745 0.448786 Zn\n0.235735 0.764265 0.841412 Zn\n0.666667 0.333333 0.250000 Zn\n0.435869 0.871738 0.143623 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.235735 0.764265 0.658588 Zn\n0.333333 0.666667 0.403818 Zn\n0.200443 0.000000 0.000000 Zn\n0.083968 0.719351 0.250000 Zn\n0.000000 0.799557 0.500000 Zn\n0.634865 0.964330 0.897919 Zn\n0.500000 0.500000 0.500000 Zn\n0.190162 0.095081 0.844325 Zn\n0.538477 0.269239 0.750000 Zn\n0.095081 0.904919 0.155675 Zn\n0.719351 0.635383 0.750000 Zn\n0.564131 0.435869 0.643623 Zn\n0.364617 0.280649 0.750000 Zn\n0.269239 0.730761 0.250000 Zn\n0.964330 0.634865 0.397919 Zn\n0.333333 0.666667 0.096182 Zn\n0.269239 0.538477 0.250000 Zn\n0.799557 0.000000 0.500000 Zn\n0.635383 0.916032 0.250000 Zn\n0.500000 0.000000 0.000000 Zn\n0.871738 0.435869 0.643623 Zn\n0.329464 0.964330 0.602081 Zn\n0.095081 0.190162 0.344325 Zn\n0.398627 0.601373 0.948786 Zn\n0.904919 0.095081 0.844325 Zn\n0.235735 0.471469 0.658588 Zn\n0.666667 0.333333 0.596182 Zn\n0.398627 0.797255 0.551214 Zn\n0.461523 0.730761 0.250000 Zn\n",
"nsites": 142,
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"elements": [
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],
"chemical_system": "Pu-Zn",
"density": 9.134784490121662,
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"volume": 2532.485253611282,
"volume_molar": 10.740128640754534,
"formula_full": "Pu26 Zn116",
"formula_reduced": "Pu13Zn58",
"formula_anonymous": "A13B58",
"energy": -540.28431979,
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"updated_at": "2021-11-28T01:35:09.947000Z",
"spacegroup": 194
},
{
"id": "mp-557844",
"created_at": "2022-09-04T14:47:58.230391Z",
"structure_string": "K4 Mg16 P12 O48\n1.0\n6.233985 0.000000 0.000000\n0.000000 9.676371 0.000000\n0.000000 0.000000 16.562057\nK Mg P O\n4 16 12 48\ndirect\n0.000000 0.200806 0.965186 K\n0.500000 0.299194 0.465186 K\n0.000000 0.799194 0.034814 K\n0.500000 0.700806 0.534814 K\n0.246821 0.249029 0.201812 Mg\n0.000000 0.519257 0.641897 Mg\n0.253179 0.250971 0.701812 Mg\n0.253179 0.749029 0.298188 Mg\n0.746821 0.749029 0.298188 Mg\n0.000000 0.036495 0.408121 Mg\n0.500000 0.536495 0.091879 Mg\n0.000000 0.480743 0.358103 Mg\n0.246821 0.750971 0.798188 Mg\n0.753179 0.249029 0.201812 Mg\n0.500000 0.463505 0.908121 Mg\n0.000000 0.963505 0.591879 Mg\n0.753179 0.750971 0.798188 Mg\n0.500000 0.980743 0.141897 Mg\n0.746821 0.250971 0.701812 Mg\n0.500000 0.019257 0.858103 Mg\n0.500000 0.456176 0.278791 P\n0.000000 0.708984 0.463814 P\n0.500000 0.044367 0.333603 P\n0.500000 0.543824 0.721209 P\n0.000000 0.043824 0.778791 P\n0.500000 0.791016 0.963814 P\n0.000000 0.956176 0.221209 P\n0.500000 0.208984 0.036186 P\n0.000000 0.544367 0.166397 P\n0.000000 0.455633 0.833603 P\n0.500000 0.955633 0.666397 P\n0.000000 0.291016 0.536186 P\n0.000000 0.132583 0.520567 O\n0.797766 0.410024 0.878273 O\n0.303461 0.836044 0.910856 O\n0.196539 0.336044 0.589144 O\n0.706660 0.600339 0.682190 O\n0.793340 0.100339 0.817810 O\n0.500000 0.115586 0.245793 O\n0.706660 0.399661 0.317810 O\n0.206660 0.100339 0.817810 O\n0.500000 0.616504 0.273302 O\n0.500000 0.367417 0.020567 O\n0.696539 0.163956 0.089144 O\n0.500000 0.607481 0.809522 O\n0.202234 0.589976 0.121727 O\n0.297766 0.089976 0.378273 O\n0.793340 0.899661 0.182190 O\n0.803461 0.663956 0.410856 O\n0.000000 0.883496 0.773302 O\n0.702234 0.089976 0.378273 O\n0.202234 0.410024 0.878273 O\n0.206660 0.899661 0.182190 O\n0.196539 0.663956 0.410856 O\n0.000000 0.107481 0.690478 O\n0.500000 0.392519 0.190478 O\n0.303461 0.163956 0.089144 O\n0.297766 0.910024 0.621727 O\n0.000000 0.384414 0.745793 O\n0.000000 0.616166 0.820005 O\n0.500000 0.884414 0.754207 O\n0.000000 0.638275 0.545861 O\n0.500000 0.383496 0.726698 O\n0.500000 0.116166 0.679995 O\n0.000000 0.383834 0.179995 O\n0.000000 0.892519 0.309522 O\n0.696539 0.836044 0.910856 O\n0.293340 0.600339 0.682190 O\n0.500000 0.861725 0.045861 O\n0.500000 0.138275 0.954139 O\n0.702234 0.910024 0.621727 O\n0.293340 0.399661 0.317810 O\n0.803461 0.336044 0.589144 O\n0.000000 0.116504 0.226698 O\n0.000000 0.615586 0.254207 O\n0.000000 0.867417 0.479433 O\n0.000000 0.361725 0.454139 O\n0.797766 0.589976 0.121727 O\n0.500000 0.632583 0.979433 O\n0.500000 0.883834 0.320005 O\n",
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{
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{
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{
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}