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{
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"results": [
{
"id": "mp-1202454",
"created_at": "2022-09-04T14:42:39.890649Z",
"structure_string": "Rb4 Fe8 Cu1 H6 Se16 O50\n1.0\n7.897437 0.000000 0.000000\n0.602691 10.532687 0.000000\n0.060829 3.418170 15.673606\nRb Fe Cu H Se O\n4 8 1 6 16 50\ndirect\n0.517263 0.698185 0.263873 Rb\n0.482737 0.301815 0.736127 Rb\n0.897108 0.694711 0.825276 Rb\n0.102892 0.305289 0.174724 Rb\n0.593198 0.261851 0.306319 Fe\n0.406802 0.738149 0.693681 Fe\n0.753046 0.643545 0.522719 Fe\n0.246954 0.356455 0.477281 Fe\n0.549524 0.749601 0.996999 Fe\n0.450476 0.250399 0.003001 Fe\n0.975340 0.095927 0.770792 Fe\n0.024660 0.904073 0.229208 Fe\n0.500000 0.000000 0.500000 Cu\n0.208692 0.612327 0.094928 H\n0.791308 0.387673 0.905072 H\n0.005210 0.719694 0.612292 H\n0.994790 0.280306 0.387708 H\n0.851221 0.831755 0.600772 H\n0.148779 0.168245 0.399228 H\n0.555631 0.461329 0.118562 Se\n0.444369 0.538671 0.881438 Se\n0.805120 0.937027 0.400803 Se\n0.194880 0.062973 0.599197 Se\n0.689753 0.033883 0.933718 Se\n0.310247 0.966117 0.066282 Se\n0.971699 0.377861 0.634720 Se\n0.028301 0.622139 0.365280 Se\n0.670623 0.372063 0.457710 Se\n0.329377 0.627937 0.542290 Se\n0.716952 0.106203 0.153865 Se\n0.283048 0.893797 0.846135 Se\n0.659672 0.984526 0.681335 Se\n0.340328 0.015474 0.318665 Se\n0.961410 0.748766 0.079959 Se\n0.038590 0.251234 0.920041 Se\n0.515056 0.428500 0.228002 O\n0.484944 0.571500 0.771998 O\n0.452940 0.615614 0.094652 O\n0.547060 0.384386 0.905348 O\n0.402857 0.378233 0.079295 O\n0.597143 0.621767 0.920705 O\n0.672728 0.816351 0.447809 O\n0.327272 0.183649 0.552191 O\n0.650420 0.066372 0.396321 O\n0.349580 0.933628 0.603679 O\n0.804230 0.914800 0.297673 O\n0.195770 0.085200 0.702327 O\n0.491453 0.117146 0.928226 O\n0.508547 0.882854 0.071774 O\n0.643290 0.890740 0.904801 O\n0.356710 0.109260 0.095199 O\n0.767649 0.120749 0.838474 O\n0.232351 0.879251 0.161526 O\n0.868847 0.239873 0.678189 O\n0.131153 0.760127 0.321811 O\n0.021337 0.347762 0.534173 O\n0.978663 0.652238 0.465827 O\n0.794255 0.481587 0.610298 O\n0.205745 0.518413 0.389702 O\n0.658002 0.540820 0.437696 O\n0.341998 0.459180 0.562304 O\n0.781249 0.335973 0.370275 O\n0.218751 0.664027 0.629725 O\n0.477875 0.336506 0.414193 O\n0.522125 0.663494 0.585807 O\n0.749242 0.218272 0.219072 O\n0.250758 0.781728 0.780928 O\n0.687657 0.211749 0.055320 O\n0.312343 0.788251 0.944680 O\n0.925046 0.055130 0.139610 O\n0.074954 0.944870 0.860390 O\n0.696871 0.991042 0.573570 O\n0.303129 0.008958 0.426430 O\n0.868700 0.964602 0.713837 O\n0.131300 0.035398 0.286163 O\n0.606613 0.824361 0.718874 O\n0.393387 0.175639 0.281126 O\n0.787961 0.686093 0.045916 O\n0.212039 0.313907 0.954084 O\n0.900324 0.769611 0.179086 O\n0.099676 0.230389 0.820914 O\n0.086723 0.595765 0.107046 O\n0.913277 0.404235 0.892954 O\n0.879030 0.737886 0.608332 O\n0.120970 0.262114 0.391668 O\n",
"nsites": 85,
"nelements": 6,
"elements": [
"Rb",
"Fe",
"Cu",
"H",
"Se",
"O"
],
"chemical_system": "Cu-Fe-H-O-Rb-Se",
"density": 3.72107879419642,
"density_atomic": 0.06519655555269005,
"volume": 1303.7498573265173,
"volume_molar": 9.236900184294358,
"formula_full": "Rb4 Fe8 Cu1 H6 Se16 O50",
"formula_reduced": "Rb4Fe8CuH6(Se8O25)2",
"formula_anonymous": "AB4C6D8E16F50",
"energy": -523.25547454,
"energy_per_atom": -6.1559467592941175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -470.85747454,
"band_gap": 1.0194,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.224308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.837000Z",
"spacegroup": 2
},
{
"id": "mp-1233622",
"created_at": "2022-09-04T14:41:28.490209Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.746903 -0.316349 6.228648\n4.191061 4.770477 0.539873\n-1.503042 0.330781 8.307020\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.982568 0.484230 0.488076 Rb\n0.531337 0.507386 0.477607 Rb\n0.242008 0.405804 0.715441 Mg\n0.256007 0.987774 0.992199 Cu\n0.253911 0.471518 0.034912 Cu\n0.760051 0.990687 0.990592 Cu\n0.758902 0.486500 0.001967 Cu\n0.037631 0.455230 0.004385 H\n0.308356 0.706060 0.208906 H\n0.480061 0.520699 0.024729 H\n0.706909 0.301481 0.810441 H\n0.786208 0.723442 0.185970 H\n0.431884 0.085163 0.277791 S\n0.088042 0.908762 0.679496 S\n0.938727 0.060779 0.262094 S\n0.562290 0.933570 0.723236 S\n0.046361 0.137558 0.194987 O\n0.039646 0.760243 0.229715 O\n0.320973 0.195224 0.198662 O\n0.332961 0.180474 0.478283 O\n0.158007 0.340365 0.943551 O\n0.355411 0.644223 0.077403 O\n0.165976 0.857997 0.485624 O\n0.529076 0.178226 0.229405 O\n0.214927 0.755910 0.741968 O\n0.436303 0.244190 0.774098 O\n0.536459 0.784212 0.221392 O\n0.842637 0.143984 0.163842 O\n0.470163 0.827165 0.787065 O\n0.835988 0.192866 0.455474 O\n0.666582 0.336625 0.940117 O\n0.840916 0.658413 0.054846 O\n0.654390 0.832815 0.527965 O\n0.661300 0.867211 0.812718 O\n0.976823 0.202289 0.772709 O\n0.004495 0.784050 0.731550 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.33790911316175,
"density_atomic": 0.08016384700837281,
"volume": 449.0802443181143,
"volume_molar": 7.512290121719095,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -212.47792025,
"energy_per_atom": -5.902164451388889,
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"updated_at": "2021-11-28T01:35:19.386000Z",
"spacegroup": 1
},
{
"id": "mp-1176351",
"created_at": "2022-09-04T14:39:26.147869Z",
"structure_string": "Na3 Li3 Fe2 P2 C2 O14\n1.0\n5.057374 0.000000 0.000000\n0.070527 6.785290 0.000000\n0.427685 0.124178 8.657767\nNa Li Fe P C O\n3 3 2 2 2 14\ndirect\n0.746978 0.995413 0.738893 Na\n0.747085 0.502719 0.739083 Na\n0.254472 0.499805 0.258478 Na\n0.241159 0.763043 0.908090 Li\n0.243651 0.022167 0.277679 Li\n0.753425 0.232811 0.095580 Li\n0.226674 0.248496 0.648962 Fe\n0.784634 0.757873 0.345667 Fe\n0.292203 0.754726 0.589676 P\n0.718678 0.247479 0.402731 P\n0.274738 0.238428 0.957733 C\n0.710881 0.753196 0.048682 C\n0.637624 0.746025 0.908524 O\n0.028598 0.244177 0.921757 O\n0.459181 0.248750 0.846550 O\n0.212036 0.930014 0.697644 O\n0.207214 0.566041 0.682137 O\n0.599606 0.751871 0.561135 O\n0.844136 0.250944 0.562519 O\n0.166248 0.772064 0.430351 O\n0.411593 0.224086 0.430447 O\n0.776007 0.437077 0.305261 O\n0.829816 0.074662 0.301585 O\n0.529554 0.767203 0.160644 O\n0.959184 0.747722 0.081274 O\n0.344627 0.223209 0.098919 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8585567223004666,
"density_atomic": 0.08751328145513518,
"volume": 297.09776125043646,
"volume_molar": 6.881402068196162,
"formula_full": "Na3 Li3 Fe2 P2 C2 O14",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -185.17418806,
"energy_per_atom": -7.122084156153846,
"energy_above_hull": null,
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"energy_uncorrected": -171.04418806,
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"updated_at": "2021-11-28T01:34:31.278000Z",
"spacegroup": 1
},
{
"id": "mp-699477",
"created_at": "2022-09-04T14:39:26.167902Z",
"structure_string": "Na4 H24 Ru4 N4 Cl16 O16\n1.0\n15.321118 0.000000 0.000000\n0.000000 8.324806 0.000000\n0.000000 6.534146 11.902289\nNa H Ru N Cl O\n4 24 4 4 16 16\ndirect\n0.101729 0.905225 0.884833 Na\n0.398271 0.905225 0.384833 Na\n0.898271 0.094775 0.115167 Na\n0.601729 0.094775 0.615167 Na\n0.310981 0.768191 0.719830 H\n0.189019 0.768191 0.219830 H\n0.689019 0.231809 0.280170 H\n0.810981 0.231809 0.780170 H\n0.699512 0.229153 0.902778 H\n0.800488 0.229153 0.402778 H\n0.300488 0.770847 0.097222 H\n0.199512 0.770847 0.597222 H\n0.703640 0.145324 0.895994 H\n0.796360 0.145324 0.395994 H\n0.296360 0.854676 0.104006 H\n0.203640 0.854676 0.604006 H\n0.965463 0.535836 0.793252 H\n0.534537 0.535836 0.293252 H\n0.034537 0.464164 0.206748 H\n0.465463 0.464164 0.706748 H\n0.746166 0.782609 0.784207 H\n0.753834 0.782609 0.284207 H\n0.253834 0.217391 0.215793 H\n0.246166 0.217391 0.715793 H\n0.500921 0.973751 0.983890 H\n0.999079 0.973751 0.483890 H\n0.499079 0.026249 0.016110 H\n0.000921 0.026249 0.516110 H\n0.886476 0.350829 0.701032 Ru\n0.613524 0.350829 0.201032 Ru\n0.113524 0.649171 0.298968 Ru\n0.386476 0.649171 0.798968 Ru\n0.968934 0.182487 0.697052 N\n0.531066 0.182487 0.197052 N\n0.031066 0.817513 0.302948 N\n0.468934 0.817513 0.802948 N\n0.937430 0.265694 0.892021 Cl\n0.562570 0.265694 0.392021 Cl\n0.062570 0.734306 0.107979 Cl\n0.437430 0.734306 0.607979 Cl\n0.765118 0.951861 0.717196 Cl\n0.734882 0.951861 0.217196 Cl\n0.234882 0.048139 0.282804 Cl\n0.265118 0.048139 0.782804 Cl\n0.796830 0.416732 0.550846 Cl\n0.703170 0.416732 0.050846 Cl\n0.203170 0.583268 0.449154 Cl\n0.296830 0.583268 0.949154 Cl\n0.959248 0.667532 0.687092 Cl\n0.540752 0.667532 0.187092 Cl\n0.040752 0.332468 0.312908 Cl\n0.459248 0.332468 0.812908 Cl\n0.149583 0.217953 0.915168 O\n0.350417 0.217953 0.415168 O\n0.850417 0.782047 0.084832 O\n0.649583 0.782047 0.584832 O\n0.013179 0.262776 0.608841 O\n0.486821 0.262776 0.108841 O\n0.986821 0.737224 0.391159 O\n0.513179 0.737224 0.891159 O\n0.125692 0.296664 0.968327 O\n0.374308 0.296664 0.468327 O\n0.874308 0.703336 0.031673 O\n0.625692 0.703336 0.531673 O\n0.515061 0.020854 0.272730 O\n0.984939 0.020854 0.772730 O\n0.484939 0.979146 0.727270 O\n0.015061 0.979146 0.227270 O\n",
"nsites": 68,
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"elements": [
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"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-Na-O-Ru",
"density": 1.531042999115876,
"density_atomic": 0.04479338082909026,
"volume": 1518.0814384039218,
"volume_molar": 13.444264863546598,
"formula_full": "Na4 H24 Ru4 N4 Cl16 O16",
"formula_reduced": "NaH6RuN(ClO)4",
"formula_anonymous": "ABCD4E4F6",
"energy": -297.84346089,
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"updated_at": "2021-11-28T01:34:24.350000Z",
"spacegroup": 14
},
{
"id": "mp-1199113",
"created_at": "2022-09-04T14:42:40.360118Z",
"structure_string": "Na4 Tb4 P8 H8 C4 O28\n1.0\n15.195571 0.000000 0.000000\n0.000000 6.638127 0.000000\n0.000000 0.180184 6.730059\nNa Tb P H C O\n4 4 8 8 4 28\ndirect\n0.028066 0.860787 0.203212 Na\n0.528066 0.639213 0.796788 Na\n0.971934 0.139213 0.796788 Na\n0.471934 0.360787 0.203212 Na\n0.897680 0.403715 0.326628 Tb\n0.397680 0.096285 0.673372 Tb\n0.102320 0.596285 0.673372 Tb\n0.602320 0.903715 0.326628 Tb\n0.092371 0.367881 0.181131 P\n0.592371 0.132119 0.818869 P\n0.907629 0.632119 0.818869 P\n0.407629 0.867881 0.181131 P\n0.838909 0.898124 0.468703 P\n0.338909 0.601876 0.531297 P\n0.161091 0.101876 0.531297 P\n0.661091 0.398124 0.468703 P\n0.761265 0.678852 0.697906 H\n0.261265 0.821148 0.302094 H\n0.238735 0.321148 0.302094 H\n0.738735 0.178852 0.697906 H\n0.799336 0.892269 0.822127 H\n0.299336 0.607731 0.177873 H\n0.200664 0.107731 0.177873 H\n0.700664 0.392269 0.822127 H\n0.818161 0.778976 0.713222 C\n0.318161 0.721024 0.286778 C\n0.181839 0.221024 0.286778 C\n0.681839 0.278976 0.713222 C\n0.896055 0.753900 0.349541 O\n0.396055 0.746100 0.650459 O\n0.103945 0.246100 0.650459 O\n0.603945 0.253900 0.349541 O\n0.942318 0.478849 0.666479 O\n0.442318 0.021151 0.333521 O\n0.057682 0.521151 0.333521 O\n0.557682 0.978849 0.666479 O\n0.752338 0.435038 0.376303 O\n0.252338 0.064962 0.623697 O\n0.247662 0.564962 0.623697 O\n0.747662 0.935038 0.376303 O\n0.873649 0.520929 0.006353 O\n0.373649 0.979071 0.993647 O\n0.126351 0.479071 0.993647 O\n0.626351 0.020929 0.006353 O\n0.015225 0.221195 0.139031 O\n0.515225 0.278805 0.860969 O\n0.984775 0.778805 0.860969 O\n0.484775 0.721195 0.139031 O\n0.887694 0.097942 0.505297 O\n0.387694 0.402058 0.494703 O\n0.112306 0.902058 0.494703 O\n0.612306 0.597942 0.505297 O\n0.839998 0.171533 0.087603 O\n0.339998 0.328467 0.912397 O\n0.160002 0.828467 0.912397 O\n0.660002 0.671533 0.087603 O\n",
"nsites": 56,
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"elements": [
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"Tb",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-P-Tb",
"density": 3.619048332172801,
"density_atomic": 0.08249100113055904,
"volume": 678.8619271497073,
"volume_molar": 7.300360860536434,
"formula_full": "Na4 Tb4 P8 H8 C4 O28",
"formula_reduced": "NaTbP2H2CO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -385.88961027,
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"updated_at": "2021-11-28T01:35:52.713000Z",
"spacegroup": 14
},
{
"id": "mp-1197279",
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"updated_at": "2021-11-28T01:34:28.454000Z",
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