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{
"id": "mp-1032468",
"created_at": "2022-09-04T14:46:13.801054Z",
"structure_string": "Rb1 Mg6 Mn1 O8\n1.0\n8.704108 0.000000 0.000000\n0.000000 4.565392 0.000000\n0.000000 0.000000 4.565392\nRb Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246626 0.000000 0.500000 Mg\n0.753374 0.000000 0.500000 Mg\n0.246626 0.500000 0.000000 Mg\n0.753374 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.218323 0.000000 0.000000 O\n0.781677 0.000000 0.000000 O\n0.248246 0.500000 0.500000 O\n0.751754 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"spacegroup": 123
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{
"id": "mp-27311",
"created_at": "2022-09-04T14:46:13.806882Z",
"structure_string": "La2 C2 O2\n1.0\n2.005574 3.545571 0.000000\n-2.005574 3.545571 0.000000\n0.000000 0.680257 7.335800\nLa C O\n2 2 2\ndirect\n0.683567 0.683567 0.292455 La\n0.316433 0.316433 0.707545 La\n0.960752 0.960752 0.926683 C\n0.039248 0.039248 0.073317 C\n0.347352 0.347352 0.379302 O\n0.652648 0.652648 0.620698 O\n",
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"formula_full": "La2 C2 O2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:29.883000Z",
"spacegroup": 12
},
{
"id": "mp-572361",
"created_at": "2022-09-04T14:46:13.817133Z",
"structure_string": "Cs8 Ti4 P8 O32\n1.0\n7.379215 0.000000 0.000000\n0.000000 9.647084 0.000000\n0.000000 0.000000 13.820448\nCs Ti P O\n8 4 8 32\ndirect\n0.750000 0.091545 0.602626 Cs\n0.250000 0.127289 0.084232 Cs\n0.750000 0.872711 0.915768 Cs\n0.750000 0.408455 0.102626 Cs\n0.750000 0.627289 0.415768 Cs\n0.250000 0.591545 0.897374 Cs\n0.250000 0.372711 0.584232 Cs\n0.250000 0.908455 0.397374 Cs\n0.750000 0.516951 0.708685 Ti\n0.750000 0.983049 0.208685 Ti\n0.250000 0.483049 0.291315 Ti\n0.250000 0.016951 0.791315 Ti\n0.048239 0.725522 0.153731 P\n0.451761 0.725522 0.153731 P\n0.548239 0.225522 0.346269 P\n0.951761 0.274478 0.846269 P\n0.548239 0.274478 0.846269 P\n0.451761 0.774478 0.653731 P\n0.048239 0.774478 0.653731 P\n0.951761 0.225522 0.346269 P\n0.066057 0.905330 0.718030 O\n0.750000 0.448255 0.597653 O\n0.562153 0.664763 0.709895 O\n0.485463 0.305130 0.947194 O\n0.250000 0.948255 0.902347 O\n0.562153 0.835237 0.209895 O\n0.750000 0.296955 0.348390 O\n0.437847 0.335237 0.290105 O\n0.933943 0.405330 0.781970 O\n0.514537 0.805130 0.552806 O\n0.566057 0.405330 0.781970 O\n0.485463 0.194870 0.447194 O\n0.250000 0.796955 0.151610 O\n0.566057 0.094670 0.281970 O\n0.062153 0.164763 0.790105 O\n0.937847 0.664763 0.709895 O\n0.750000 0.051745 0.097653 O\n0.014537 0.305130 0.947194 O\n0.062153 0.335237 0.290105 O\n0.985463 0.694870 0.052806 O\n0.985463 0.805130 0.552806 O\n0.514537 0.694870 0.052806 O\n0.433943 0.594670 0.218030 O\n0.250000 0.703045 0.651610 O\n0.437847 0.164763 0.790105 O\n0.937847 0.835237 0.209895 O\n0.750000 0.203045 0.848390 O\n0.933943 0.094670 0.281970 O\n0.250000 0.551745 0.402347 O\n0.066057 0.594670 0.218030 O\n0.014537 0.194870 0.447194 O\n0.433943 0.905330 0.718030 O\n",
"nsites": 52,
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"elements": [
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"O"
],
"chemical_system": "Cs-O-P-Ti",
"density": 3.4000417779838594,
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"volume_molar": 11.393991841444919,
"formula_full": "Cs8 Ti4 P8 O32",
"formula_reduced": "Cs2Ti(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -390.98393997,
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"updated_at": "2021-11-28T01:37:21.282000Z",
"spacegroup": 62
},
{
"id": "mp-1223523",
"created_at": "2022-09-04T14:46:13.825052Z",
"structure_string": "K1 Lu1 Nb6 Cl18\n1.0\n8.967233 -4.688255 0.000000\n8.967233 4.688255 0.000000\n6.516117 0.000000 7.741526\nK Lu Nb Cl\n1 1 6 18\ndirect\n0.722385 0.722385 0.722385 K\n0.998427 0.998427 0.998427 Lu\n0.348777 0.588002 0.703348 Nb\n0.588002 0.703348 0.348777 Nb\n0.703348 0.348777 0.588002 Nb\n0.651586 0.410766 0.298166 Nb\n0.410766 0.298166 0.651586 Nb\n0.298166 0.651586 0.410766 Nb\n0.222365 0.362556 0.917922 Cl\n0.362556 0.917922 0.222365 Cl\n0.917922 0.222365 0.362556 Cl\n0.778447 0.637391 0.081412 Cl\n0.637391 0.081412 0.778447 Cl\n0.081412 0.778447 0.637391 Cl\n0.846670 0.301854 0.027580 Cl\n0.301854 0.027580 0.846670 Cl\n0.027580 0.846670 0.301854 Cl\n0.153730 0.700221 0.970604 Cl\n0.700221 0.970604 0.153730 Cl\n0.970604 0.153730 0.700221 Cl\n0.561325 0.426039 0.842889 Cl\n0.426039 0.842889 0.561325 Cl\n0.842889 0.561325 0.426039 Cl\n0.439542 0.573265 0.157332 Cl\n0.573265 0.157332 0.439542 Cl\n0.157332 0.439542 0.573265 Cl\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Cl-K-Lu-Nb",
"density": 3.596139051495252,
"density_atomic": 0.03994359004341706,
"volume": 650.9179563414068,
"volume_molar": 15.07661367807495,
"formula_full": "K1 Lu1 Nb6 Cl18",
"formula_reduced": "KLu(NbCl3)6",
"formula_anonymous": "ABC6D18",
"energy": -148.99091364,
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"updated_at": "2021-11-28T01:37:29.967000Z",
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},
{
"id": "mp-759679",
"created_at": "2022-09-04T14:46:13.920882Z",
"structure_string": "Li6 Mn6 F24\n1.0\n3.511870 -6.082738 0.000000\n3.511870 6.082738 0.000000\n0.000000 0.000000 10.711114\nLi Mn F\n6 6 24\ndirect\n0.157898 0.746509 0.323184 Li\n0.253491 0.411389 0.656517 Li\n0.588611 0.842102 0.989850 Li\n0.457629 0.328421 0.087063 Li\n0.870792 0.542371 0.753730 Li\n0.671579 0.129208 0.420397 Li\n0.009786 0.842639 0.011588 Mn\n0.992062 0.370073 0.067697 Mn\n0.378011 0.007938 0.734364 Mn\n0.157361 0.167147 0.344922 Mn\n0.629927 0.621989 0.401031 Mn\n0.832853 0.990214 0.678255 Mn\n0.095179 0.643378 0.154643 F\n0.277242 0.004799 0.929912 F\n0.181366 0.716151 0.687035 F\n0.995201 0.272443 0.263246 F\n0.283849 0.465215 0.020368 F\n0.185242 0.095518 0.665801 F\n0.548198 0.904821 0.821309 F\n0.356622 0.451802 0.487976 F\n0.534785 0.818634 0.353701 F\n0.171700 0.041907 0.152412 F\n0.427514 0.396851 0.261224 F\n0.312226 0.034758 0.405011 F\n0.727557 0.722758 0.596579 F\n0.567084 0.307400 0.763664 F\n0.722532 0.687774 0.071677 F\n0.870207 0.828300 0.819079 F\n0.910276 0.814758 0.332467 F\n0.740316 0.432916 0.430331 F\n0.603149 0.030663 0.594558 F\n0.969337 0.572486 0.927891 F\n0.692600 0.259684 0.096998 F\n0.965242 0.277468 0.738344 F\n0.958093 0.129793 0.485745 F\n0.904482 0.089724 0.999134 F\n",
"nsites": 36,
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"elements": [
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"F"
],
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"density": 3.00176242185346,
"density_atomic": 0.07866840080046854,
"volume": 457.61703090048815,
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"formula_full": "Li6 Mn6 F24",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -215.46198624,
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"updated_at": "2021-11-28T01:37:30.207000Z",
"spacegroup": 144
},
{
"id": "mp-553278",
"created_at": "2022-09-04T14:46:13.911600Z",
"structure_string": "Nd4 Se3 O4\n1.0\n2.016351 -6.520808 0.000000\n2.016351 6.520808 0.000000\n0.000000 0.000000 8.502418\nNd Se O\n4 3 4\ndirect\n0.316911 0.683089 0.237014 Nd\n0.316911 0.683089 0.762986 Nd\n0.999116 0.000884 0.000000 Nd\n0.982197 0.017803 0.500000 Nd\n0.643935 0.356065 0.351129 Se\n0.687110 0.312890 0.000000 Se\n0.643935 0.356065 0.648871 Se\n0.911967 0.088033 0.756119 O\n0.412253 0.587747 0.000000 O\n0.383882 0.616118 0.500000 O\n0.911967 0.088033 0.243881 O\n",
"nsites": 11,
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],
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"density": 6.519694385800747,
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"volume": 223.58362631500603,
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"formula_full": "Nd4 Se3 O4",
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"spacegroup": 38
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{
"id": "mp-9625",
"created_at": "2022-09-04T14:46:13.954681Z",
"structure_string": "Li4 Mg4 P4 O16\n1.0\n4.739302 0.000000 0.000000\n0.000000 5.972210 0.000000\n0.000000 0.000000 10.254675\nLi Mg P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.017370 0.750000 0.278107 Mg\n0.982630 0.250000 0.721893 Mg\n0.482630 0.750000 0.778107 Mg\n0.517370 0.250000 0.221893 Mg\n0.082377 0.250000 0.404947 P\n0.417623 0.250000 0.904947 P\n0.917623 0.750000 0.595053 P\n0.582377 0.750000 0.095053 P\n0.780365 0.544266 0.666240 O\n0.219635 0.455734 0.333760 O\n0.719635 0.544266 0.166240 O\n0.780365 0.955734 0.666240 O\n0.280365 0.044266 0.833760 O\n0.741768 0.250000 0.898400 O\n0.280365 0.455734 0.833760 O\n0.219635 0.044266 0.333760 O\n0.258232 0.750000 0.101600 O\n0.758232 0.250000 0.398400 O\n0.801480 0.750000 0.453435 O\n0.241768 0.750000 0.601600 O\n0.698520 0.750000 0.953435 O\n0.301480 0.250000 0.046565 O\n0.198520 0.250000 0.546565 O\n0.719635 0.955734 0.166240 O\n",
"nsites": 28,
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"volume": 290.24941637283297,
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"formula_full": "Li4 Mg4 P4 O16",
"formula_reduced": "LiMgPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "mp-1193242",
"created_at": "2022-09-04T14:46:14.424895Z",
"structure_string": "Cs8 Co4 Cl16\n1.0\n7.468564 0.000000 0.000000\n0.000000 9.935714 0.000000\n0.000000 0.000000 13.182057\nCs Co Cl\n8 4 16\ndirect\n0.250000 0.859036 0.598269 Cs\n0.250000 0.359036 0.901731 Cs\n0.750000 0.140964 0.401731 Cs\n0.750000 0.640964 0.098269 Cs\n0.250000 0.520671 0.324855 Cs\n0.250000 0.020671 0.175145 Cs\n0.750000 0.479329 0.675145 Cs\n0.750000 0.979329 0.824855 Cs\n0.250000 0.266535 0.578103 Co\n0.250000 0.766535 0.921897 Co\n0.750000 0.733465 0.421897 Co\n0.750000 0.233465 0.078103 Co\n0.250000 0.491893 0.596868 Cl\n0.250000 0.991893 0.903132 Cl\n0.750000 0.508107 0.403132 Cl\n0.750000 0.008107 0.096868 Cl\n0.250000 0.191255 0.416776 Cl\n0.250000 0.691255 0.083224 Cl\n0.750000 0.808745 0.583224 Cl\n0.750000 0.308745 0.916776 Cl\n0.493453 0.178177 0.651599 Cl\n0.006547 0.678177 0.848401 Cl\n0.993453 0.821823 0.348401 Cl\n0.506547 0.321823 0.151599 Cl\n0.506547 0.821823 0.348401 Cl\n0.993453 0.321823 0.151599 Cl\n0.006547 0.178177 0.651599 Cl\n0.493453 0.678177 0.848401 Cl\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.168061368372294,
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"volume": 978.1813402382887,
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"formula_full": "Cs8 Co4 Cl16",
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"energy": -115.62121779,
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{
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}