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{
"id": "mp-1025322",
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{
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"formula_full": "Li12 Gd4 O12",
"formula_reduced": "Li3GdO3",
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"updated_at": "2021-11-28T01:34:28.147000Z",
"spacegroup": 163
},
{
"id": "mp-1111432",
"created_at": "2022-09-04T14:39:33.728997Z",
"structure_string": "K2 Rb1 Rh1 F6\n1.0\n0.000000 4.620425 4.620425\n4.620425 0.000000 4.620425\n4.620425 4.620425 0.000000\nK Rb Rh F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rh\n0.782436 0.217564 0.217564 F\n0.217564 0.217564 0.782436 F\n0.217564 0.782436 0.782436 F\n0.217564 0.782436 0.217564 F\n0.782436 0.217564 0.782436 F\n0.782436 0.782436 0.217564 F\n",
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"elements": [
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],
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"density": 3.20329421436086,
"density_atomic": 0.05069022619539878,
"volume": 197.27668922707852,
"volume_molar": 11.880279911922424,
"formula_full": "K2 Rb1 Rh1 F6",
"formula_reduced": "K2RbRhF6",
"formula_anonymous": "ABC2D6",
"energy": -47.68614741,
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"spacegroup": 225
},
{
"id": "mp-1183471",
"created_at": "2022-09-04T14:39:33.731226Z",
"structure_string": "Ca1 Ag3\n1.0\n0.000000 3.493420 3.493420\n3.493420 0.000000 3.493420\n3.493420 3.493420 0.000000\nCa Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n",
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"spacegroup": 225
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{
"id": "mp-1239138",
"created_at": "2022-09-04T14:39:33.735461Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n3.416805 0.000000 0.000000\n0.000000 11.074628 0.000000\n0.000000 0.000000 12.561285\nTa Cr Cu S\n2 6 4 16\ndirect\n0.000000 0.837159 0.578190 Ta\n0.500000 0.162841 0.078190 Ta\n0.500000 0.686368 0.884555 Cr\n0.000000 0.804046 0.118567 Cr\n0.000000 0.313632 0.384555 Cr\n0.500000 0.195954 0.618567 Cr\n0.500000 0.665937 0.411496 Cr\n0.000000 0.334063 0.911496 Cr\n0.500000 0.460127 0.674542 Cu\n0.000000 0.044335 0.346704 Cu\n0.000000 0.539873 0.174542 Cu\n0.500000 0.955665 0.846704 Cu\n0.000000 0.699891 0.288543 S\n0.500000 0.803519 0.715017 S\n0.500000 0.300109 0.788543 S\n0.000000 0.196481 0.215017 S\n0.500000 0.656061 0.070255 S\n0.000000 0.836372 0.933218 S\n0.000000 0.343939 0.570255 S\n0.500000 0.163628 0.433218 S\n0.000000 0.624689 0.544090 S\n0.500000 0.880680 0.440594 S\n0.500000 0.375311 0.044090 S\n0.000000 0.119320 0.940594 S\n0.000000 0.547349 0.836926 S\n0.500000 0.947010 0.157302 S\n0.500000 0.452651 0.336926 S\n0.000000 0.052990 0.657302 S\n",
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"density": 5.034527394597509,
"density_atomic": 0.05890804650585285,
"volume": 475.3170689036181,
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"formula_full": "Ta2 Cr6 Cu4 S16",
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"formula_anonymous": "AB2C3D8",
"energy": -186.36419675,
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"spacegroup": 31
},
{
"id": "mp-1219696",
"created_at": "2022-09-04T14:39:33.738516Z",
"structure_string": "Rb1 V6 S8\n1.0\n0.000179 0.000458 -3.243037\n-9.280952 -0.002516 0.000553\n-4.638303 8.036494 -0.000891\nRb V S\n1 6 8\ndirect\n0.500000 0.000000 0.000000 Rb\n0.748184 0.375538 0.510460 V\n0.748134 0.114077 0.375350 V\n0.748383 0.510644 0.113894 V\n0.251816 0.624462 0.489540 V\n0.251866 0.885923 0.624650 V\n0.251617 0.489356 0.886106 V\n0.751473 0.666601 0.666661 S\n0.248527 0.333399 0.333339 S\n0.753740 0.053545 0.648579 S\n0.753905 0.297865 0.053598 S\n0.753767 0.648474 0.297823 S\n0.246260 0.946455 0.351421 S\n0.246095 0.702135 0.946402 S\n0.246233 0.351526 0.702177 S\n",
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"density": 4.44530562995636,
"density_atomic": 0.06200293799102113,
"volume": 241.92401982906367,
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"formula_full": "Rb1 V6 S8",
"formula_reduced": "Rb(V3S4)2",
"formula_anonymous": "AB6C8",
"energy": -107.94444076,
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"spacegroup": 147
},
{
"id": "mp-1042278",
"created_at": "2022-09-04T14:39:33.744366Z",
"structure_string": "Pr2 Zn2 Cu4 O12\n1.0\n5.216947 0.000000 0.000000\n0.000000 5.427238 0.000000\n0.000000 0.000000 7.604947\nPr Zn Cu O\n2 2 4 12\ndirect\n0.011607 0.705992 0.000000 Pr\n0.511607 0.294008 0.500000 Pr\n0.474775 0.196738 0.000000 Zn\n0.974775 0.803262 0.500000 Zn\n0.999203 0.247116 0.751522 Cu\n0.999203 0.247116 0.248478 Cu\n0.499203 0.752884 0.251522 Cu\n0.499203 0.752884 0.748478 Cu\n0.071997 0.197847 0.500000 O\n0.230890 0.986632 0.807339 O\n0.230890 0.986632 0.192661 O\n0.308671 0.447914 0.192287 O\n0.308671 0.447914 0.807713 O\n0.364162 0.727831 0.500000 O\n0.571997 0.802153 0.000000 O\n0.730890 0.013368 0.692661 O\n0.730890 0.013368 0.307339 O\n0.808671 0.552086 0.692287 O\n0.808671 0.552086 0.307713 O\n0.864162 0.272169 0.000000 O\n",
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"elements": [
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"density": 6.623000034411947,
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"formula_full": "Pr2 Zn2 Cu4 O12",
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{
"id": "mp-1273769",
"created_at": "2022-09-04T14:39:33.750013Z",
"structure_string": "La4 Mn4 O12\n1.0\n5.547189 0.030901 -4.014067\n-5.547224 -0.030911 -4.014116\n0.030945 5.580983 -4.014085\nLa Mn O\n4 4 12\ndirect\n0.999872 0.499818 0.000096 La\n0.500008 0.000062 0.000065 La\n0.000154 0.999984 0.499936 La\n0.499995 0.499921 0.499983 La\n0.500101 0.000115 0.500071 Mn\n0.500042 0.499972 0.999924 Mn\n0.999801 0.500011 0.499972 Mn\n0.999977 0.000014 0.999964 Mn\n0.260678 0.760755 0.500024 O\n0.739294 0.239372 0.500008 O\n0.738613 0.738539 0.000002 O\n0.261447 0.261387 0.000001 O\n0.435641 0.737241 0.827143 O\n0.949063 0.242697 0.808186 O\n0.743659 0.942411 0.314040 O\n0.263157 0.437690 0.299090 O\n0.564361 0.262798 0.172849 O\n0.050869 0.757247 0.191838 O\n0.256476 0.057710 0.685926 O\n0.736794 0.562257 0.700883 O\n",
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"formula_full": "La4 Mn4 O12",
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{
"id": "mp-1226271",
"created_at": "2022-09-04T14:39:33.919675Z",
"structure_string": "Cr1 Fe3 Sb4\n1.0\n1.995059 -3.455544 0.000000\n1.995059 3.455544 0.000000\n0.000000 0.000000 10.404042\nCr Fe Sb\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.260409 Fe\n0.000000 0.000000 0.739591 Fe\n0.333333 0.666667 0.859823 Sb\n0.333333 0.666667 0.375913 Sb\n0.666667 0.333333 0.140177 Sb\n0.666667 0.333333 0.624087 Sb\n",
"nsites": 8,
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"density": 8.179009341571096,
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"volume": 143.45122567804276,
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"formula_full": "Cr1 Fe3 Sb4",
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{
"id": "mp-1044515",
"created_at": "2022-09-04T14:39:33.751381Z",
"structure_string": "Zn4 Sn4 Ge8 O24\n1.0\n9.489010 0.000000 0.000000\n0.000000 5.468720 0.000000\n0.000000 1.488593 10.745257\nZn Sn Ge O\n4 4 8 24\ndirect\n0.479808 0.191514 0.197683 Zn\n0.979808 0.308486 0.802317 Zn\n0.520192 0.808486 0.802317 Zn\n0.020192 0.691514 0.197683 Zn\n0.385372 0.741632 0.255176 Sn\n0.885372 0.758368 0.744824 Sn\n0.614628 0.258368 0.744824 Sn\n0.114628 0.241632 0.255176 Sn\n0.678480 0.701141 0.069780 Ge\n0.178480 0.798859 0.930220 Ge\n0.321520 0.298859 0.930220 Ge\n0.821520 0.201141 0.069780 Ge\n0.651574 0.649266 0.492144 Ge\n0.151574 0.850734 0.507856 Ge\n0.348426 0.350734 0.507856 Ge\n0.848426 0.149266 0.492144 Ge\n0.725995 0.949186 0.433301 O\n0.225995 0.550814 0.566699 O\n0.274005 0.050814 0.566699 O\n0.774005 0.449186 0.433301 O\n0.672639 0.004222 0.126429 O\n0.172639 0.495778 0.873571 O\n0.327361 0.995778 0.873571 O\n0.827361 0.504222 0.126429 O\n0.020948 0.201729 0.432588 O\n0.520948 0.298271 0.567412 O\n0.979052 0.798271 0.567412 O\n0.479052 0.701729 0.432588 O\n0.963611 0.038105 0.146826 O\n0.463611 0.461895 0.853174 O\n0.036389 0.961895 0.853174 O\n0.536389 0.538105 0.146826 O\n0.693158 0.767210 0.909816 O\n0.193158 0.732790 0.090184 O\n0.306842 0.232790 0.090184 O\n0.806842 0.267210 0.909816 O\n0.666999 0.635459 0.665743 O\n0.166999 0.864541 0.334257 O\n0.333001 0.364541 0.334257 O\n0.833001 0.135459 0.665743 O\n",
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"formula_full": "Zn4 Sn4 Ge8 O24",
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{
"id": "mp-758863",
"created_at": "2022-09-04T14:39:33.758636Z",
"structure_string": "Sn16 N16 O8\n1.0\n8.823177 0.000000 0.000000\n-2.914715 8.366365 0.000000\n-2.956826 -4.174702 7.244237\nSn N O\n16 16 8\ndirect\n0.964542 0.214869 0.248252 Sn\n0.999912 0.998940 0.493215 Sn\n0.733624 0.759658 0.968196 Sn\n0.779454 0.240082 0.529412 Sn\n0.245303 0.531495 0.776468 Sn\n0.254096 0.028342 0.286183 Sn\n0.492519 0.998358 0.986613 Sn\n0.000098 0.506321 0.009997 Sn\n0.469509 0.720642 0.262394 Sn\n0.514155 0.504882 0.498802 Sn\n0.531299 0.283844 0.748757 Sn\n0.749715 0.475935 0.209786 Sn\n0.738027 0.956025 0.712706 Sn\n0.213089 0.745884 0.467741 Sn\n0.295747 0.250663 0.034072 Sn\n0.036363 0.786573 0.751820 Sn\n0.038847 0.277782 0.538685 N\n0.546604 0.273231 0.503186 N\n0.725811 0.001561 0.960149 N\n0.275155 0.040426 0.546333 N\n0.500970 0.230071 0.955688 N\n0.995901 0.452298 0.230055 N\n0.781303 0.733057 0.735537 N\n0.728921 0.964117 0.463557 N\n0.236138 0.765041 0.224328 N\n0.265690 0.000475 0.041056 N\n0.766464 0.543476 0.994236 N\n0.456977 0.726800 0.510158 N\n0.263786 0.755983 0.730843 N\n0.969877 0.965060 0.228120 N\n0.536912 0.504850 0.262925 N\n0.955158 0.731689 0.464704 N\n0.452757 0.497696 0.726610 O\n0.044462 0.059365 0.781244 O\n0.715112 0.220707 0.268053 O\n0.220403 0.446625 0.978290 O\n0.778715 0.230917 0.780889 O\n0.502506 0.758425 0.043294 O\n0.233899 0.282610 0.272417 O\n0.990181 0.535225 0.775230 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sn",
"N",
"O"
],
"chemical_system": "N-O-Sn",
"density": 6.991322671180089,
"density_atomic": 0.07480067930776992,
"volume": 534.7545018330469,
"volume_molar": 8.050917205205716,
"formula_full": "Sn16 N16 O8",
"formula_reduced": "Sn2N2O",
"formula_anonymous": "AB2C2",
"energy": -260.25784029,
"energy_per_atom": -6.50644600725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.98584029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.630000Z",
"spacegroup": 1
},
{
"id": "mp-983430",
"created_at": "2022-09-04T14:39:33.762759Z",
"structure_string": "Hf1 Zn1 Pt2\n1.0\n0.000000 3.218524 3.218524\n3.218524 0.000000 3.218524\n3.218524 3.218524 0.000000\nHf Zn Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Zn",
"Pt"
],
"chemical_system": "Hf-Pt-Zn",
"density": 15.790067876772099,
"density_atomic": 0.059987358684010984,
"volume": 66.68071553325716,
"volume_molar": 10.039016372969826,
"formula_full": "Hf1 Zn1 Pt2",
"formula_reduced": "HfZnPt2",
"formula_anonymous": "ABC2",
"energy": -26.8536285,
"energy_per_atom": -6.713407125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.8536285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.956000Z",
"spacegroup": 225
}
]
}