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{
"id": "mp-541104",
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"structure_string": "Na2 Mn6 F20\n1.0\n0.000000 6.708530 7.981256\n3.742068 0.000000 7.981256\n3.742068 6.708530 0.000000\nNa Mn F\n2 6 20\ndirect\n0.986117 0.013883 0.013883 Na\n0.236117 0.263883 0.263883 Na\n0.505385 0.494615 0.494615 Mn\n0.755385 0.744615 0.744615 Mn\n0.258176 0.242356 0.741234 Mn\n0.758234 0.741234 0.242356 Mn\n0.508766 0.491766 0.991824 Mn\n0.007644 0.991824 0.491766 Mn\n0.148857 0.124181 0.844630 F\n0.882332 0.844630 0.124181 F\n0.405370 0.367668 0.101143 F\n0.125819 0.101143 0.367668 F\n0.808635 0.199189 0.784056 F\n0.208119 0.784056 0.199189 F\n0.465944 0.041881 0.441365 F\n0.050811 0.441365 0.041881 F\n0.841859 0.654786 0.463866 F\n0.039489 0.463866 0.654786 F\n0.786134 0.210511 0.408141 F\n0.595214 0.408141 0.210511 F\n0.635407 0.630628 0.364427 F\n0.369537 0.364427 0.630628 F\n0.885573 0.880463 0.614593 F\n0.619372 0.614593 0.880463 F\n0.477446 0.024473 0.824874 F\n0.673207 0.824874 0.024473 F\n0.425126 0.576793 0.772554 F\n0.225527 0.772554 0.576793 F\n",
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{
"id": "mp-29077",
"created_at": "2022-09-04T14:43:59.481392Z",
"structure_string": "Li8 Bi8 O24\n1.0\n5.037318 0.000000 0.000000\n0.000000 9.020760 0.000000\n0.000000 0.000000 10.945861\nLi Bi O\n8 8 24\ndirect\n0.500565 0.712418 0.403449 Li\n0.000565 0.287582 0.096551 Li\n0.499435 0.212418 0.096551 Li\n0.999435 0.787582 0.403449 Li\n0.499435 0.287582 0.596551 Li\n0.999435 0.712418 0.903449 Li\n0.500565 0.787582 0.903449 Li\n0.000565 0.212418 0.596551 Li\n0.496266 0.086148 0.363436 Bi\n0.996266 0.913852 0.136564 Bi\n0.503734 0.586148 0.136564 Bi\n0.003734 0.413852 0.363436 Bi\n0.503734 0.913852 0.636564 Bi\n0.003734 0.086148 0.863436 Bi\n0.496266 0.413852 0.863436 Bi\n0.996266 0.586148 0.636564 Bi\n0.750000 0.750000 0.722138 O\n0.250000 0.250000 0.777862 O\n0.250000 0.250000 0.277862 O\n0.750000 0.750000 0.222138 O\n0.250000 0.750000 0.050349 O\n0.750000 0.250000 0.449651 O\n0.750000 0.250000 0.949651 O\n0.250000 0.750000 0.550349 O\n0.689969 0.595376 0.957376 O\n0.189969 0.404624 0.542624 O\n0.310031 0.095376 0.542624 O\n0.810031 0.904624 0.957376 O\n0.310031 0.404624 0.042624 O\n0.810031 0.595376 0.457376 O\n0.689969 0.904624 0.457376 O\n0.189969 0.095376 0.042624 O\n0.224790 0.584535 0.799940 O\n0.724790 0.415465 0.700060 O\n0.775210 0.084535 0.700060 O\n0.275210 0.915465 0.799940 O\n0.775210 0.415465 0.200060 O\n0.275210 0.584535 0.299940 O\n0.224790 0.915465 0.299940 O\n0.724790 0.084535 0.200060 O\n",
"nsites": 40,
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"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 7.048850559307395,
"density_atomic": 0.080420647574154,
"volume": 497.3847041348049,
"volume_molar": 7.488301750426873,
"formula_full": "Li8 Bi8 O24",
"formula_reduced": "LiBiO3",
"formula_anonymous": "ABC3",
"energy": -230.55467887,
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"updated_at": "2021-11-28T01:36:07.299000Z",
"spacegroup": 56
},
{
"id": "mp-22026",
"created_at": "2022-09-04T14:44:05.187751Z",
"structure_string": "Ce1 Ni2 Sn2\n1.0\n-2.215090 2.215090 5.202662\n2.215090 -2.215090 5.202662\n2.215090 2.215090 -5.202662\nCe Ni Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.636162 0.636162 0.000000 Sn\n0.363838 0.363838 0.000000 Sn\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ce-Ni-Sn",
"density": 8.04856030333494,
"density_atomic": 0.04896679146604416,
"volume": 102.11001885772384,
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"formula_full": "Ce1 Ni2 Sn2",
"formula_reduced": "Ce(NiSn)2",
"formula_anonymous": "AB2C2",
"energy": -27.63346399,
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"updated_at": "2021-11-28T01:36:30.555000Z",
"spacegroup": 139
},
{
"id": "mp-3435",
"created_at": "2022-09-04T14:43:56.953972Z",
"structure_string": "Nd6 Cu6 Sb8\n1.0\n-4.885652 4.885652 4.885652\n4.885652 -4.885652 4.885652\n4.885652 4.885652 -4.885652\nNd Cu Sb\n6 6 8\ndirect\n0.875000 0.125000 0.750000 Nd\n0.125000 0.750000 0.875000 Nd\n0.750000 0.875000 0.125000 Nd\n0.250000 0.625000 0.375000 Nd\n0.625000 0.375000 0.250000 Nd\n0.375000 0.250000 0.625000 Nd\n0.125000 0.875000 0.250000 Cu\n0.250000 0.125000 0.875000 Cu\n0.750000 0.375000 0.625000 Cu\n0.625000 0.750000 0.375000 Cu\n0.875000 0.250000 0.125000 Cu\n0.375000 0.625000 0.750000 Cu\n0.500000 0.000000 0.339449 Sb\n0.000000 0.339449 0.500000 Sb\n0.339449 0.500000 0.000000 Sb\n0.000000 0.839449 0.500000 Sb\n0.660551 0.660551 0.660551 Sb\n0.839449 0.500000 0.000000 Sb\n0.160551 0.160551 0.160551 Sb\n0.500000 0.000000 0.839449 Sb\n",
"nsites": 20,
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"density": 7.905558035353785,
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"volume": 466.4741472931052,
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"formula_full": "Nd6 Cu6 Sb8",
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"updated_at": "2021-11-28T01:36:27.432000Z",
"spacegroup": 220
},
{
"id": "mp-632734",
"created_at": "2022-09-04T14:43:56.772397Z",
"structure_string": "H8 N4 O6\n1.0\n5.766114 0.000000 0.000000\n0.000000 5.766114 0.000000\n0.000000 0.000000 4.936447\nH N O\n8 4 6\ndirect\n0.355189 0.519010 0.378709 H\n0.855189 0.980990 0.621291 H\n0.644811 0.480990 0.378709 H\n0.144811 0.019010 0.621291 H\n0.519010 0.644811 0.621291 H\n0.019010 0.855189 0.378709 H\n0.480990 0.355189 0.621291 H\n0.980990 0.144811 0.378709 H\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.021808 N\n0.000000 0.500000 0.978192 N\n0.500000 0.000000 0.276940 O\n0.000000 0.500000 0.723060 O\n0.864209 0.364209 0.106686 O\n0.364209 0.135791 0.893314 O\n0.135791 0.635791 0.106686 O\n0.635791 0.864209 0.893314 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "H-N-O",
"density": 1.6196585819131508,
"density_atomic": 0.1096709429753364,
"volume": 164.12733867026174,
"volume_molar": 5.491099644647263,
"formula_full": "H8 N4 O6",
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"updated_at": "2021-11-28T01:36:18.896000Z",
"spacegroup": 113
},
{
"id": "mp-11416",
"created_at": "2022-09-04T14:43:59.488226Z",
"structure_string": "Ta1 Ga3\n1.0\n-1.915701 1.915701 4.384035\n1.915701 -1.915701 4.384035\n1.915701 1.915701 -4.384035\nTa Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n",
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"elements": [
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"density": 10.065941076360662,
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"volume": 64.35606118353293,
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"formula_full": "Ta1 Ga3",
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"energy": -21.61833696,
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"spacegroup": 139
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{
"id": "mp-1202040",
"created_at": "2022-09-04T14:43:59.490547Z",
"structure_string": "Sm2 H24 N6 O30\n1.0\n6.987515 0.000000 0.000000\n-3.160687 8.881575 0.000000\n-0.369023 -4.653532 11.079609\nSm H N O\n2 24 6 30\ndirect\n0.903417 0.603742 0.778284 Sm\n0.096583 0.396258 0.221716 Sm\n0.738894 0.647553 0.024882 H\n0.261106 0.352447 0.975118 H\n0.783314 0.483976 0.981537 H\n0.216686 0.516024 0.018463 H\n0.730125 0.658514 0.557483 H\n0.269875 0.341486 0.442517 H\n0.776933 0.495184 0.507053 H\n0.223067 0.504816 0.492947 H\n0.748336 0.891404 0.881838 H\n0.251664 0.108596 0.118162 H\n0.568863 0.738754 0.783779 H\n0.431137 0.261246 0.216221 H\n0.479579 0.352219 0.774845 H\n0.520421 0.647781 0.225155 H\n0.475315 0.337794 0.638826 H\n0.524685 0.662206 0.361174 H\n0.412025 0.182578 0.885395 H\n0.587975 0.817422 0.114605 H\n0.204433 0.141513 0.805941 H\n0.795567 0.858487 0.194059 H\n0.442365 0.172061 0.435143 H\n0.557635 0.827939 0.564857 H\n0.225212 0.117648 0.474652 H\n0.774788 0.882352 0.525348 H\n0.241140 0.816218 0.680102 N\n0.758860 0.183782 0.319898 N\n0.249427 0.827383 0.997426 N\n0.750573 0.172617 0.002574 N\n0.945808 0.281254 0.686618 N\n0.054192 0.718746 0.313382 N\n0.773334 0.568077 0.954957 O\n0.226666 0.431923 0.045043 O\n0.762507 0.575809 0.580847 O\n0.237493 0.424191 0.419153 O\n0.708297 0.776727 0.826700 O\n0.291703 0.223273 0.173300 O\n0.546580 0.408368 0.722781 O\n0.453420 0.591632 0.277219 O\n0.325656 0.233162 0.859587 O\n0.674344 0.766838 0.140413 O\n0.344828 0.213809 0.482871 O\n0.655172 0.786191 0.517129 O\n0.229224 0.672343 0.670593 O\n0.770776 0.327657 0.329407 O\n0.112414 0.870069 0.735652 O\n0.887586 0.129931 0.264348 O\n0.373529 0.898145 0.637495 O\n0.626471 0.101855 0.362505 O\n0.231113 0.682889 0.927130 O\n0.768887 0.317111 0.072870 O\n0.115525 0.882149 0.974745 O\n0.884475 0.117851 0.025255 O\n0.393482 0.911804 0.084848 O\n0.606518 0.088196 0.915152 O\n0.943135 0.356854 0.798558 O\n0.056865 0.643146 0.201442 O\n0.919401 0.349977 0.615507 O\n0.080599 0.650023 0.384493 O\n0.974694 0.150783 0.650090 O\n0.025306 0.849217 0.349910 O\n",
"nsites": 62,
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"volume": 687.6020694660974,
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"formula_full": "Sm2 H24 N6 O30",
"formula_reduced": "SmH12(NO5)3",
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"energy": -373.48855476,
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},
{
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