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{
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{
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"formula_full": "Na1 Mg14 Ga1 O16",
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"spacegroup": 123
},
{
"id": "mp-1522343",
"created_at": "2022-09-04T14:39:07.824597Z",
"structure_string": "Na1 Sr1 Sb1 W1 O6\n1.0\n0.000000 -4.194252 -4.194252\n4.194252 0.000000 -4.194252\n4.194252 -4.194252 -0.000000\nNa Sr Sb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.732402 0.267598 0.267598 O\n0.267598 0.732402 0.732402 O\n0.732402 0.267598 0.732402 O\n0.267598 0.732402 0.267598 O\n0.732402 0.732402 0.267598 O\n0.267598 0.267598 0.732402 O\n",
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"formula_full": "Na1 Sr1 Sb1 W1 O6",
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"updated_at": "2021-11-28T01:34:42.894000Z",
"spacegroup": 216
},
{
"id": "mp-1520379",
"created_at": "2022-09-04T14:39:07.112153Z",
"structure_string": "Sr1 Ca1 Y1 V1 O6\n1.0\n-0.000000 -4.092032 -4.092032\n4.092032 0.000000 -4.092032\n4.092032 -4.092032 -0.000000\nSr Ca Y V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 V\n0.768750 0.231250 0.231250 O\n0.231250 0.768750 0.768750 O\n0.768750 0.231250 0.768750 O\n0.231250 0.768750 0.231250 O\n0.768750 0.768750 0.231250 O\n0.231250 0.231250 0.768750 O\n",
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"formula_full": "Sr1 Ca1 Y1 V1 O6",
"formula_reduced": "SrCaYVO6",
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"updated_at": "2021-11-28T01:34:35.329000Z",
"spacegroup": 216
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{
"id": "mp-604486",
"created_at": "2022-09-04T14:39:07.476710Z",
"structure_string": "Li4 B12 H72 N20\n1.0\n12.135572 0.000000 0.000000\n0.000000 7.630627 0.000000\n0.000000 1.053507 10.785632\nLi B H N\n4 12 72 20\ndirect\n0.251270 0.481172 0.802110 Li\n0.748730 0.518828 0.197890 Li\n0.751270 0.518828 0.697890 Li\n0.248730 0.481172 0.302110 Li\n0.399690 0.011459 0.487258 B\n0.995542 0.906991 0.913676 B\n0.004458 0.093009 0.086324 B\n0.487884 0.868464 0.573034 B\n0.495542 0.093009 0.586324 B\n0.987884 0.131536 0.926966 B\n0.504458 0.906991 0.413676 B\n0.100310 0.011459 0.987258 B\n0.512116 0.131536 0.426966 B\n0.012116 0.868464 0.073034 B\n0.600310 0.988541 0.512742 B\n0.899690 0.988541 0.012742 B\n0.300502 0.025542 0.475410 H\n0.945669 0.645936 0.588239 H\n0.530855 0.042231 0.039775 H\n0.699498 0.974458 0.524590 H\n0.111222 0.384954 0.974673 H\n0.049819 0.568985 0.375780 H\n0.320710 0.799811 0.262334 H\n0.840172 0.274426 0.372060 H\n0.340172 0.725574 0.127940 H\n0.724684 0.809572 0.321527 H\n0.820710 0.200189 0.237666 H\n0.224684 0.190428 0.178473 H\n0.159828 0.725574 0.627940 H\n0.717309 0.206837 0.336642 H\n0.459820 0.432927 0.766660 H\n0.179290 0.799811 0.762334 H\n0.614581 0.397474 0.536241 H\n0.554331 0.645936 0.088239 H\n0.150835 0.260066 0.642569 H\n0.679290 0.200189 0.737666 H\n0.292626 0.487976 0.545200 H\n0.009862 0.183604 0.172046 H\n0.324173 0.175422 0.283577 H\n0.959820 0.567073 0.733340 H\n0.888778 0.615046 0.025327 H\n0.675827 0.824578 0.716423 H\n0.114581 0.602526 0.963759 H\n0.199498 0.025542 0.975410 H\n0.969145 0.042231 0.539775 H\n0.385419 0.602526 0.463759 H\n0.030855 0.957769 0.460225 H\n0.792626 0.512024 0.954800 H\n0.523281 0.260705 0.354334 H\n0.952463 0.094631 0.678545 H\n0.659828 0.274426 0.872060 H\n0.547537 0.094631 0.178545 H\n0.452463 0.905369 0.821455 H\n0.848948 0.096601 0.580282 H\n0.282691 0.793163 0.663358 H\n0.540180 0.567073 0.233340 H\n0.800502 0.974458 0.024590 H\n0.782691 0.206837 0.836642 H\n0.775316 0.809572 0.821527 H\n0.650835 0.739934 0.857431 H\n0.388778 0.384954 0.474673 H\n0.849165 0.739934 0.357431 H\n0.885419 0.397474 0.036241 H\n0.023281 0.739295 0.145666 H\n0.151052 0.903399 0.419718 H\n0.476719 0.739295 0.645666 H\n0.549819 0.431015 0.124220 H\n0.217309 0.793163 0.163358 H\n0.651052 0.096601 0.080282 H\n0.990138 0.816396 0.827954 H\n0.275316 0.190428 0.678473 H\n0.509862 0.816396 0.327954 H\n0.207374 0.487976 0.045200 H\n0.348948 0.903399 0.919718 H\n0.490138 0.183604 0.672046 H\n0.469145 0.957769 0.960225 H\n0.349165 0.260066 0.142569 H\n0.175827 0.175422 0.783577 H\n0.611222 0.615046 0.525327 H\n0.047537 0.905369 0.321455 H\n0.445669 0.354064 0.911761 H\n0.040180 0.432927 0.266660 H\n0.824173 0.824578 0.216423 H\n0.707374 0.512024 0.454800 H\n0.950181 0.431015 0.624220 H\n0.054331 0.354064 0.411761 H\n0.450181 0.568985 0.875780 H\n0.976719 0.260705 0.854334 H\n0.337066 0.492083 0.464725 N\n0.430411 0.868715 0.911783 N\n0.420494 0.453319 0.847758 N\n0.930411 0.131285 0.588217 N\n0.579506 0.546681 0.152242 N\n0.069589 0.868715 0.411783 N\n0.784995 0.274715 0.300638 N\n0.162934 0.492083 0.964725 N\n0.837066 0.507917 0.035275 N\n0.662934 0.507917 0.535275 N\n0.715005 0.274715 0.800638 N\n0.284995 0.725285 0.199362 N\n0.215005 0.725285 0.699362 N\n0.708992 0.744598 0.788940 N\n0.208992 0.255402 0.711060 N\n0.569589 0.131285 0.088217 N\n0.079506 0.453319 0.347758 N\n0.791008 0.744598 0.288940 N\n0.920494 0.546681 0.652242 N\n0.291008 0.255402 0.211060 N\n",
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{
"id": "mp-1215058",
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"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n5.092034 -0.000030 0.143230\n0.314691 6.401654 8.547636\n0.314769 -6.401523 8.547535\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.785143 0.400238 0.387664 Li\n0.785145 0.900238 0.887664 Li\n0.214858 0.599763 0.612335 Li\n0.214856 0.099763 0.112335 Li\n0.214851 0.362335 0.849765 Li\n0.214849 0.862336 0.349765 Li\n0.785151 0.637666 0.150234 Li\n0.785153 0.137664 0.650234 Li\n0.786071 0.051643 0.301524 Fe\n0.213931 0.948357 0.698476 Fe\n0.786257 0.551741 0.801414 Fe\n0.213707 0.448264 0.198604 Fe\n0.727364 0.337154 0.087115 P\n0.727389 0.837145 0.587125 P\n0.272634 0.662845 0.912884 P\n0.272612 0.162854 0.412874 P\n0.742878 0.404896 0.654899 C\n0.742899 0.904894 0.154895 C\n0.257125 0.595104 0.345101 C\n0.257103 0.095105 0.845105 C\n0.973860 0.434917 0.684920 O\n0.973859 0.934912 0.184915 O\n0.026141 0.565082 0.315079 O\n0.026142 0.065087 0.815084 O\n0.457883 0.541976 0.291978 O\n0.457903 0.041979 0.791982 O\n0.542119 0.458022 0.708023 O\n0.542099 0.958020 0.208018 O\n0.169072 0.579019 0.829011 O\n0.169076 0.079023 0.329011 O\n0.830930 0.420980 0.170989 O\n0.830926 0.920977 0.670989 O\n0.420620 0.347324 0.097341 O\n0.420627 0.847307 0.597330 O\n0.579380 0.652676 0.902659 O\n0.579374 0.152693 0.402669 O\n0.713886 0.832033 0.082034 O\n0.713894 0.332034 0.582033 O\n0.286115 0.167965 0.917966 O\n0.286106 0.667965 0.417967 O\n0.171984 0.805986 0.863024 O\n0.171990 0.305987 0.363023 O\n0.171887 0.613040 0.055982 O\n0.171891 0.113050 0.555976 O\n0.828114 0.386960 0.944018 O\n0.828109 0.886950 0.444023 O\n0.828017 0.194013 0.136975 O\n0.828011 0.694012 0.636976 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.6811661902134105,
"density_atomic": 0.08622610623415237,
"volume": 556.67595460768,
"volume_molar": 6.984126992405874,
"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.93784661,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -327.67784661,
"band_gap": 2.1712,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.948000Z",
"spacegroup": 11
},
{
"id": "mp-698470",
"created_at": "2022-09-04T14:39:11.037641Z",
"structure_string": "Li4 Al4 H64 C16 N16\n1.0\n-7.168967 7.168967 4.759744\n7.168967 -7.168967 4.759744\n7.168967 7.168967 -4.759744\nLi Al H C N\n4 4 64 16 16\ndirect\n0.757831 0.410311 0.327503 Li\n0.082808 0.430328 0.672497 Li\n0.680328 0.507831 0.847520 Li\n0.660311 0.832808 0.152480 Li\n0.716813 0.566136 0.169029 Al\n0.397107 0.547784 0.830971 Al\n0.797784 0.466813 0.650677 Al\n0.816136 0.147107 0.349323 Al\n0.642625 0.299215 0.057180 H\n0.242035 0.585445 0.942820 H\n0.835445 0.392625 0.843410 H\n0.549215 0.992035 0.156590 H\n0.473715 0.536892 0.087809 H\n0.449083 0.385907 0.912191 H\n0.635907 0.223715 0.436824 H\n0.786892 0.199083 0.563176 H\n0.847722 0.769911 0.071210 H\n0.698701 0.776513 0.928790 H\n0.026513 0.597722 0.577811 H\n0.019911 0.448701 0.422189 H\n0.814374 0.673268 0.408352 H\n0.264916 0.406022 0.591648 H\n0.656022 0.564374 0.641106 H\n0.923268 0.014916 0.358894 H\n0.344340 0.155071 0.967973 H\n0.187098 0.376367 0.032027 H\n0.626367 0.094340 0.689269 H\n0.405071 0.937098 0.310731 H\n0.373479 0.233841 0.133014 H\n0.100827 0.240464 0.866986 H\n0.490464 0.123479 0.639637 H\n0.483841 0.850827 0.360363 H\n0.384175 0.083113 0.083043 H\n0.000070 0.301132 0.916957 H\n0.551132 0.134175 0.801062 H\n0.333113 0.750070 0.198938 H\n0.606487 0.633340 0.374652 H\n0.258688 0.231835 0.625348 H\n0.481835 0.356487 0.473147 H\n0.883340 0.008688 0.526853 H\n0.402625 0.442182 0.261761 H\n0.180421 0.140864 0.738239 H\n0.390864 0.152625 0.460443 H\n0.692182 0.930421 0.539557 H\n0.458853 0.636088 0.293554 H\n0.342534 0.165299 0.706446 H\n0.415299 0.208853 0.322765 H\n0.886088 0.092534 0.677235 H\n0.038116 0.773909 0.001275 H\n0.772635 0.036841 0.998725 H\n0.286841 0.788116 0.764206 H\n0.023909 0.522635 0.235794 H\n0.968976 0.602342 0.045612 H\n0.556730 0.923363 0.954388 H\n0.173363 0.718976 0.866633 H\n0.852342 0.306730 0.133367 H\n0.089913 0.803771 0.169527 H\n0.634244 0.920386 0.830473 H\n0.170386 0.839913 0.786142 H\n0.053771 0.384244 0.213858 H\n0.087059 0.914999 0.389545 H\n0.525454 0.697514 0.610455 H\n0.947514 0.837059 0.672060 H\n0.164999 0.275454 0.327940 H\n0.107033 0.768957 0.359882 H\n0.409075 0.747151 0.640118 H\n0.997151 0.857033 0.838076 H\n0.018957 0.159075 0.161924 H\n0.097258 0.835370 0.510128 H\n0.325242 0.587130 0.489872 H\n0.837130 0.847258 0.761888 H\n0.085370 0.075242 0.238112 H\n0.419546 0.196549 0.071773 C\n0.124777 0.347774 0.928227 C\n0.597774 0.169546 0.722997 C\n0.446549 0.874777 0.277003 C\n0.506390 0.575896 0.279145 C\n0.296751 0.227244 0.720855 C\n0.477244 0.256390 0.430493 C\n0.825896 0.046751 0.569507 C\n0.988305 0.714730 0.070223 C\n0.644507 0.918082 0.929777 C\n0.168082 0.738305 0.773575 C\n0.964730 0.394507 0.226425 C\n0.044534 0.799745 0.403076 C\n0.396669 0.641458 0.596924 C\n0.891458 0.794534 0.744789 C\n0.049745 0.146669 0.255211 C\n0.602273 0.336328 0.115094 N\n0.221234 0.487178 0.884906 N\n0.737178 0.352273 0.765944 N\n0.586328 0.971234 0.234056 N\n0.573696 0.601744 0.175008 N\n0.426736 0.398688 0.824992 N\n0.648688 0.323696 0.471952 N\n0.851744 0.176736 0.528048 N\n0.827505 0.664776 0.058434 N\n0.606343 0.769071 0.941566 N\n0.019071 0.577505 0.662728 N\n0.914776 0.356343 0.337272 N\n0.861480 0.655008 0.345014 N\n0.309994 0.516466 0.654986 N\n0.766466 0.611480 0.706472 N\n0.905008 0.059994 0.293528 N\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Li",
"Al",
"H",
"C",
"N"
],
"chemical_system": "Al-C-H-Li-N",
"density": 1.0461862928235683,
"density_atomic": 0.10628612906929098,
"volume": 978.4908050626193,
"volume_molar": 5.665970538896937,
"formula_full": "Li4 Al4 H64 C16 N16",
"formula_reduced": "LiAlH16(CN)4",
"formula_anonymous": "ABC4D4E16",
"energy": -555.94387035,
"energy_per_atom": -5.345614137980769,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -550.16787035,
"band_gap": 3.6662,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.069000Z",
"spacegroup": 80
}
]
}