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{
"id": "mp-1215061",
"created_at": "2022-09-04T14:43:41.522059Z",
"structure_string": "Ba4 Na2 Ti4 Mn2 Re4 Si16 H2 O52 F2\n1.0\n4.913552 -5.383477 0.000000\n4.913552 5.383477 0.000000\n0.000000 0.000000 21.343984\nBa Na Ti Mn Re Si H O F\n4 2 4 2 4 16 2 52 2\ndirect\n0.384476 0.560272 0.250000 Ba\n0.560272 0.384476 0.750000 Ba\n0.916325 0.983177 0.250000 Ba\n0.983177 0.916325 0.750000 Ba\n0.953866 0.953866 0.000000 Na\n0.953866 0.953866 0.500000 Na\n0.876801 0.499494 0.185811 Ti\n0.499494 0.876801 0.814189 Ti\n0.499494 0.876801 0.685811 Ti\n0.876801 0.499494 0.314189 Ti\n0.321765 0.321765 0.000000 Mn\n0.321765 0.321765 0.500000 Mn\n0.920595 0.460330 0.023869 Re\n0.460330 0.920595 0.976131 Re\n0.460330 0.920595 0.523869 Re\n0.920595 0.460330 0.476131 Re\n0.164100 0.208698 0.128581 Si\n0.208698 0.164100 0.871419 Si\n0.208698 0.164100 0.628581 Si\n0.164100 0.208698 0.371419 Si\n0.198718 0.790673 0.098079 Si\n0.790673 0.198718 0.901921 Si\n0.790673 0.198718 0.598079 Si\n0.198718 0.790673 0.401921 Si\n0.209626 0.575137 0.604464 Si\n0.575137 0.209626 0.395536 Si\n0.575137 0.209626 0.104464 Si\n0.209626 0.575137 0.895536 Si\n0.605900 0.818177 0.118226 Si\n0.818177 0.605900 0.881774 Si\n0.818177 0.605900 0.618226 Si\n0.605900 0.818177 0.381774 Si\n0.305439 0.918145 0.250000 H\n0.918145 0.305439 0.750000 H\n0.132674 0.493514 0.537178 O\n0.493514 0.132674 0.462822 O\n0.493514 0.132674 0.037178 O\n0.132674 0.493514 0.962822 O\n0.030237 0.626651 0.100010 O\n0.626651 0.030237 0.899990 O\n0.626651 0.030237 0.600010 O\n0.030237 0.626651 0.399990 O\n0.089442 0.269096 0.060205 O\n0.269096 0.089442 0.939795 O\n0.269096 0.089442 0.560205 O\n0.089442 0.269096 0.439795 O\n0.741514 0.375923 0.099546 O\n0.375923 0.741514 0.900454 O\n0.375923 0.741514 0.599546 O\n0.741514 0.375923 0.400454 O\n0.645441 0.035656 0.144630 O\n0.035656 0.645441 0.855370 O\n0.035656 0.645441 0.644630 O\n0.645441 0.035656 0.355370 O\n0.387609 0.738331 0.133191 O\n0.738331 0.387609 0.866809 O\n0.738331 0.387609 0.633191 O\n0.387609 0.738331 0.366809 O\n0.979933 0.126169 0.629652 O\n0.126169 0.979933 0.370348 O\n0.126169 0.979933 0.129652 O\n0.979933 0.126169 0.870348 O\n0.018847 0.631100 0.250000 O\n0.631100 0.018847 0.750000 O\n0.722264 0.385266 0.250000 O\n0.385266 0.722264 0.750000 O\n0.642953 0.829945 0.042723 O\n0.829945 0.642953 0.957277 O\n0.829945 0.642953 0.542723 O\n0.642953 0.829945 0.457277 O\n0.279763 0.386628 0.638383 O\n0.386628 0.279763 0.361617 O\n0.386628 0.279763 0.138383 O\n0.279763 0.386628 0.861617 O\n0.242979 0.827574 0.024669 O\n0.827574 0.242979 0.975331 O\n0.827574 0.242979 0.524669 O\n0.242979 0.827574 0.475331 O\n0.048526 0.299810 0.182919 O\n0.299810 0.048526 0.817081 O\n0.299810 0.048526 0.682919 O\n0.048526 0.299810 0.317081 O\n0.721705 0.704180 0.168051 O\n0.704180 0.721705 0.831949 O\n0.704180 0.721705 0.668051 O\n0.721705 0.704180 0.331949 O\n0.514910 0.514910 0.000000 F\n0.514910 0.514910 0.500000 F\n",
"nsites": 88,
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"elements": [
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"Re",
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],
"chemical_system": "Ba-F-H-Mn-Na-O-Re-Si-Ti",
"density": 4.357013130121373,
"density_atomic": 0.07793252926967291,
"volume": 1129.1818811050034,
"volume_molar": 7.727377535972631,
"formula_full": "Ba4 Na2 Ti4 Mn2 Re4 Si16 H2 O52 F2",
"formula_reduced": "Ba2NaTi2MnRe2Si8HO26F",
"formula_anonymous": "ABCDE2F2G2H8I26",
"energy": -711.0358577100001,
"energy_per_atom": -8.079952928522728,
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"formation_energy": null,
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"energy_uncorrected": -670.69385771,
"band_gap": 0.2375999999999996,
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"total_magnetization": 24.0003289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.723000Z",
"spacegroup": 40
},
{
"id": "mp-1213447",
"created_at": "2022-09-04T14:46:38.302687Z",
"structure_string": "K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2\n1.0\n7.104738 0.000000 0.000000\n0.000000 5.406976 0.000000\n0.000000 1.546886 20.790678\nK Ba Na Ca Ti Fe Si O F\n1 1 1 1 4 8 8 38 2\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Ca\n0.500000 0.522942 0.410055 Ti\n0.500000 0.477058 0.589945 Ti\n0.000000 0.978341 0.088966 Ti\n0.000000 0.021659 0.911034 Ti\n0.000000 0.279068 0.249739 Fe\n0.000000 0.720932 0.750262 Fe\n0.739317 0.733939 0.262269 Fe\n0.260683 0.266061 0.737731 Fe\n0.739317 0.266061 0.737731 Fe\n0.260683 0.733939 0.262269 Fe\n0.500000 0.753176 0.747748 Fe\n0.500000 0.246824 0.252252 Fe\n0.725270 0.460987 0.124713 Si\n0.274730 0.539013 0.875287 Si\n0.725270 0.539013 0.875287 Si\n0.274730 0.460987 0.124713 Si\n0.781673 0.957325 0.619170 Si\n0.218327 0.042675 0.380830 Si\n0.781673 0.042675 0.380830 Si\n0.218327 0.957325 0.619170 Si\n0.754277 0.417725 0.203944 O\n0.245723 0.582275 0.796056 O\n0.754277 0.582275 0.796056 O\n0.245723 0.417725 0.203944 O\n0.500000 0.500000 0.000000 O\n0.697346 0.725377 0.585151 O\n0.302654 0.274623 0.414849 O\n0.697346 0.274623 0.414849 O\n0.302654 0.725377 0.585151 O\n0.000000 0.000000 0.000000 O\n0.000000 0.580425 0.285269 O\n0.000000 0.419575 0.714731 O\n0.500000 0.460900 0.116583 O\n0.500000 0.539100 0.883417 O\n0.792051 0.921838 0.698497 O\n0.207949 0.078162 0.301503 O\n0.792051 0.078162 0.301503 O\n0.207949 0.921838 0.698497 O\n0.500000 0.502006 0.309315 O\n0.500000 0.497994 0.690685 O\n0.500000 0.916861 0.230673 O\n0.500000 0.083139 0.769327 O\n0.812768 0.720154 0.093884 O\n0.187232 0.279846 0.906116 O\n0.812768 0.279846 0.906116 O\n0.187232 0.720154 0.093884 O\n0.000000 0.021883 0.409508 O\n0.000000 0.978117 0.590492 O\n0.689721 0.780830 0.404848 O\n0.310279 0.219170 0.595152 O\n0.689721 0.219170 0.595152 O\n0.310279 0.780830 0.404848 O\n0.000000 0.000000 0.500000 O\n0.812552 0.239855 0.085566 O\n0.187448 0.760145 0.914434 O\n0.812552 0.760145 0.914434 O\n0.187448 0.239855 0.085566 O\n0.500000 0.500000 0.500000 O\n0.000000 0.996685 0.190202 F\n0.000000 0.003315 0.809798 F\n",
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"elements": [
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],
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"density": 3.6350763449044896,
"density_atomic": 0.08013252223179203,
"volume": 798.6769693193114,
"volume_molar": 7.515226767204836,
"formula_full": "K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2",
"formula_reduced": "KBaNaCaTi4Fe8Si8(O19F)2",
"formula_anonymous": "ABCDE2F4G8H8I38",
"energy": -509.28300255,
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"updated_at": "2021-11-28T01:37:46.531000Z",
"spacegroup": 10
},
{
"id": "mp-562835",
"created_at": "2022-09-04T14:45:14.806621Z",
"structure_string": "Ga2 Co2 P2 H36 C18 N2 Cl4 O6\n1.0\n11.661629 0.000000 0.000000\n0.000000 7.628248 0.000000\n0.000000 2.177093 10.572802\nGa Co P H C N Cl O\n2 2 2 36 18 2 4 6\ndirect\n0.750000 0.213034 0.808859 Ga\n0.250000 0.786966 0.191141 Ga\n0.250000 0.713234 0.414612 Co\n0.750000 0.286766 0.585388 Co\n0.750000 0.323342 0.378755 P\n0.250000 0.676658 0.621245 P\n0.430685 0.090736 0.119882 H\n0.750000 0.761457 0.072432 H\n0.069315 0.090736 0.119882 H\n0.750000 0.151984 0.213142 H\n0.854545 0.702545 0.891831 H\n0.930685 0.909264 0.880118 H\n0.673509 0.038090 0.350217 H\n0.853240 0.863266 0.746403 H\n0.146760 0.136734 0.253597 H\n0.870866 0.585009 0.318406 H\n0.173509 0.961910 0.649783 H\n0.326922 0.032174 0.938704 H\n0.173078 0.032174 0.938704 H\n0.546980 0.384961 0.340404 H\n0.953020 0.384961 0.340404 H\n0.826491 0.038090 0.350217 H\n0.370866 0.414991 0.681594 H\n0.250000 0.238543 0.927568 H\n0.826922 0.967826 0.061296 H\n0.145455 0.297455 0.108169 H\n0.673078 0.967826 0.061296 H\n0.370952 0.547781 0.800939 H\n0.046980 0.615039 0.659596 H\n0.353240 0.136734 0.253597 H\n0.870952 0.452219 0.199061 H\n0.629048 0.452219 0.199061 H\n0.354545 0.297455 0.108169 H\n0.569315 0.909264 0.880118 H\n0.645455 0.702545 0.891831 H\n0.629134 0.585009 0.318406 H\n0.250000 0.848016 0.786858 H\n0.646760 0.863266 0.746403 H\n0.326491 0.961910 0.649783 H\n0.129048 0.547781 0.800939 H\n0.453020 0.615039 0.659596 H\n0.129134 0.414991 0.681594 H\n0.250000 0.486046 0.408393 C\n0.627354 0.447896 0.301459 C\n0.353978 0.153391 0.150417 C\n0.146022 0.153391 0.150417 C\n0.127354 0.552104 0.698541 C\n0.886830 0.191520 0.597982 C\n0.646022 0.846609 0.849583 C\n0.750000 0.117735 0.317085 C\n0.750000 0.905653 0.030828 C\n0.372646 0.552104 0.698541 C\n0.750000 0.513954 0.591607 C\n0.113170 0.808480 0.402018 C\n0.250000 0.882265 0.682915 C\n0.853978 0.846609 0.849583 C\n0.386830 0.808480 0.402018 C\n0.613170 0.191520 0.597982 C\n0.872646 0.447896 0.301459 C\n0.250000 0.094347 0.969172 C\n0.250000 0.068382 0.109076 N\n0.750000 0.931618 0.890924 N\n0.598076 0.296317 0.911933 Cl\n0.098076 0.703683 0.088067 Cl\n0.401924 0.703683 0.088067 Cl\n0.901924 0.296317 0.911933 Cl\n0.250000 0.332559 0.409617 O\n0.518419 0.140109 0.601117 O\n0.018419 0.859891 0.398883 O\n0.981581 0.140109 0.601117 O\n0.481581 0.859891 0.398883 O\n0.750000 0.667441 0.590383 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-Co-Ga-H-N-O-P",
"density": 1.478737143570802,
"density_atomic": 0.07655232276802909,
"volume": 940.5331856249004,
"volume_molar": 7.866698935117165,
"formula_full": "Ga2 Co2 P2 H36 C18 N2 Cl4 O6",
"formula_reduced": "GaCoPH18C9NCl2O3",
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"energy": -405.56545998,
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"updated_at": "2021-11-28T01:36:55.306000Z",
"spacegroup": 11
},
{
"id": "mp-1204520",
"created_at": "2022-09-04T14:44:07.503160Z",
"structure_string": "Ag4 B40 P8 H160 C60 N4 Cl8 O12\n1.0\n0.000000 -10.702975 0.000000\n-13.707783 0.000000 4.456944\n0.075357 0.000000 -22.678874\nAg B P H C N Cl O\n4 40 8 160 60 4 8 12\ndirect\n0.446037 0.145268 0.528341 Ag\n0.053963 0.645268 0.028341 Ag\n0.553963 0.854732 0.471659 Ag\n0.946037 0.354732 0.971659 Ag\n0.379977 0.428772 0.560884 B\n0.120023 0.928772 0.060884 B\n0.620023 0.571228 0.439116 B\n0.879977 0.071228 0.939116 B\n0.310763 0.548807 0.590947 B\n0.189237 0.048807 0.090947 B\n0.689237 0.451193 0.409053 B\n0.810763 0.951193 0.909053 B\n0.230069 0.456023 0.534420 B\n0.269931 0.956023 0.034420 B\n0.769931 0.543977 0.465580 B\n0.730069 0.043977 0.965580 B\n0.121674 0.401667 0.573181 B\n0.378326 0.901667 0.073181 B\n0.878326 0.598333 0.426819 B\n0.621674 0.098333 0.926819 B\n0.396102 0.500640 0.641262 B\n0.103898 0.000640 0.141262 B\n0.603898 0.499360 0.358738 B\n0.896102 0.999360 0.858738 B\n0.219202 0.348376 0.619218 B\n0.280798 0.848376 0.119218 B\n0.780798 0.651624 0.380782 B\n0.719202 0.151624 0.880782 B\n0.287048 0.446933 0.680434 B\n0.212952 0.946933 0.180434 B\n0.712952 0.553067 0.319566 B\n0.787048 0.053067 0.819566 B\n0.148157 0.530249 0.600708 B\n0.351843 0.030249 0.100708 B\n0.851843 0.469751 0.399292 B\n0.648157 0.969751 0.899292 B\n0.135867 0.461473 0.653664 B\n0.364133 0.961473 0.153664 B\n0.864133 0.538527 0.346336 B\n0.635867 0.038527 0.846336 B\n0.248126 0.557309 0.665288 B\n0.251874 0.057309 0.165288 B\n0.751874 0.442691 0.334712 B\n0.748126 0.942691 0.834712 B\n0.488362 0.285429 0.623382 P\n0.011638 0.785429 0.123382 P\n0.511638 0.714571 0.376618 P\n0.988362 0.214571 0.876618 P\n0.283378 0.230677 0.485013 P\n0.216622 0.730677 0.985013 P\n0.716622 0.769323 0.514987 P\n0.783378 0.269323 0.014987 P\n0.351859 0.273697 0.703354 H\n0.148141 0.773697 0.203354 H\n0.648141 0.726303 0.296646 H\n0.851859 0.226303 0.796646 H\n0.466631 0.410431 0.526644 H\n0.033369 0.910431 0.026644 H\n0.533369 0.589569 0.473356 H\n0.966631 0.089569 0.973356 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},
{
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{
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"updated_at": "2021-11-28T01:34:46.680000Z",
"spacegroup": 1
},
{
"id": "mp-1201468",
"created_at": "2022-09-04T14:44:03.825016Z",
"structure_string": "K2 P2 H24 Pt2 C4 N4 Cl4 O8\n1.0\n7.740287 0.012417 2.913033\n0.400546 8.839945 0.736709\n-0.042525 -0.118585 8.954006\nK P H Pt C N Cl O\n2 2 24 2 4 4 4 8\ndirect\n0.423466 0.217712 0.580196 K\n0.576534 0.782288 0.419804 K\n0.182095 0.782327 0.268022 P\n0.817905 0.217673 0.731978 P\n0.206040 0.544824 0.406755 H\n0.793960 0.455176 0.593245 H\n0.381391 0.562867 0.222807 H\n0.618609 0.437133 0.777193 H\n0.402498 0.803996 0.006237 H\n0.597502 0.196004 0.993763 H\n0.239541 0.953797 0.038642 H\n0.760459 0.046203 0.961358 H\n0.023347 0.501336 0.248966 H\n0.976653 0.498664 0.751034 H\n0.185245 0.372876 0.225379 H\n0.814755 0.627124 0.774621 H\n0.138649 0.025794 0.680400 H\n0.861351 0.974206 0.319600 H\n0.043067 0.766013 0.017421 H\n0.956933 0.233987 0.982579 H\n0.206957 0.794852 0.850471 H\n0.793043 0.205148 0.149529 H\n0.143208 0.195936 0.472324 H\n0.856792 0.804064 0.527676 H\n0.258398 0.091404 0.338466 H\n0.741602 0.908596 0.661534 H\n0.227834 0.901259 0.560717 H\n0.772166 0.098741 0.439283 H\n0.221584 0.516243 0.955868 Pt\n0.778416 0.483757 0.044132 Pt\n0.240577 0.580114 0.279508 C\n0.759423 0.419886 0.720492 C\n0.262569 0.830742 0.053808 C\n0.737431 0.169258 0.946192 C\n0.155957 0.485478 0.200618 N\n0.844043 0.514522 0.799382 N\n0.175382 0.748723 0.966242 N\n0.824618 0.251277 0.033758 N\n0.267343 0.254124 0.947707 Cl\n0.732657 0.745876 0.052293 Cl\n0.294172 0.549221 0.679472 Cl\n0.705828 0.450779 0.320528 Cl\n0.280105 0.866158 0.348982 O\n0.719895 0.133842 0.651018 O\n0.985096 0.803606 0.326552 O\n0.014904 0.196394 0.673448 O\n0.240317 0.197610 0.368521 O\n0.759683 0.802390 0.631479 O\n0.229717 0.942632 0.660042 O\n0.770283 0.057368 0.339958 O\n",
"nsites": 50,
"nelements": 8,
"elements": [
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"P",
"H",
"Pt",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-N-O-P-Pt",
"density": 2.509726635739156,
"density_atomic": 0.08139951030394321,
"volume": 614.2543095566739,
"volume_molar": 7.398251829173807,
"formula_full": "K2 P2 H24 Pt2 C4 N4 Cl4 O8",
"formula_reduced": "KPH12PtC2N2(ClO2)2",
"formula_anonymous": "ABCD2E2F2G4H12",
"energy": -271.31046355,
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"updated_at": "2021-11-28T01:36:26.666000Z",
"spacegroup": 2
},
{
"id": "mp-1221086",
"created_at": "2022-09-04T14:44:55.483888Z",
"structure_string": "Na1 Mg3 V3 Cr3 Si6 B3 H3 O31\n1.0\n7.617341 0.000000 0.000000\n-2.532856 9.457648 0.000000\n-2.563426 -4.712186 8.219447\nNa Mg V Cr Si B H O\n1 3 3 3 6 3 3 31\ndirect\n0.770571 0.999876 0.000022 Na\n0.423191 0.769673 0.337935 Mg\n0.091742 0.664942 0.434811 Mg\n0.426603 0.336564 0.771678 Mg\n0.423195 0.997276 0.191574 V\n0.239090 0.812807 0.807494 V\n0.408238 0.182234 0.999699 V\n0.654653 0.563779 0.227583 Cr\n0.653000 0.227219 0.563626 Cr\n0.093271 0.439234 0.664419 Cr\n0.000498 0.813695 0.187778 Si\n0.815061 0.808158 0.622622 Si\n0.186558 0.377296 0.184343 Si\n0.001556 0.188219 0.814088 Si\n0.187349 0.185481 0.376475 Si\n0.815270 0.623288 0.807093 Si\n0.432287 0.670129 0.999328 B\n0.437436 0.001290 0.669681 B\n0.758519 0.331098 0.329056 B\n0.742912 0.002572 0.386490 H\n0.356814 0.611828 0.614716 H\n0.739289 0.381429 0.003472 H\n0.004541 0.999886 0.270624 O\n0.734882 0.728039 0.727393 O\n0.003584 0.269603 0.997836 O\n0.616991 0.006120 0.389833 O\n0.227417 0.608389 0.614055 O\n0.611984 0.381167 0.006034 O\n0.842578 0.725128 0.996219 O\n0.840489 0.998531 0.722739 O\n0.118333 0.270427 0.269736 O\n0.247300 0.016303 0.004644 O\n0.222853 0.828812 0.198267 O\n0.028958 0.801092 0.631977 O\n0.397058 0.371197 0.168241 O\n0.225266 0.197547 0.830992 O\n0.399779 0.174067 0.379541 O\n0.028622 0.626969 0.796899 O\n0.920903 0.716582 0.274378 O\n0.653931 0.717586 0.436847 O\n0.207572 0.558126 0.278548 O\n0.929677 0.279020 0.716568 O\n0.202894 0.281994 0.559261 O\n0.653446 0.437755 0.718111 O\n0.508496 0.677073 0.145312 O\n0.359117 0.856297 0.534183 O\n0.820868 0.474073 0.329766 O\n0.510202 0.149253 0.677876 O\n0.825683 0.325431 0.471757 O\n0.347350 0.526367 0.854639 O\n0.439260 0.817212 0.998730 O\n0.445427 0.007274 0.821603 O\n0.624686 0.184594 0.183403 O\n",
"nsites": 53,
"nelements": 8,
"elements": [
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"V",
"Cr",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Cr-H-Mg-Na-O-Si-V",
"density": 3.097790459890984,
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"volume": 592.1464682661967,
"volume_molar": 6.72828185365266,
"formula_full": "Na1 Mg3 V3 Cr3 Si6 B3 H3 O31",
"formula_reduced": "NaMg3V3Cr3Si6B3H3O31",
"formula_anonymous": "AB3C3D3E3F3G6H31",
"energy": -426.11160007,
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"updated_at": "2021-11-28T01:36:47.147000Z",
"spacegroup": 1
}
]
}