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{
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{
"id": "mp-768933",
"created_at": "2022-09-04T14:41:24.352566Z",
"structure_string": "Fe5 Ni1 P6 O24\n1.0\n7.222209 -4.341140 0.000000\n7.222209 4.341140 0.000000\n4.612828 0.000000 7.051781\nFe Ni P O\n5 1 6 24\ndirect\n0.998161 0.998161 0.998161 Fe\n0.353338 0.353338 0.353338 Fe\n0.499732 0.499732 0.499732 Fe\n0.145475 0.145475 0.145475 Fe\n0.646973 0.646973 0.646973 Fe\n0.856354 0.856354 0.856354 Ni\n0.453455 0.750523 0.047875 P\n0.750523 0.047875 0.453455 P\n0.047875 0.453455 0.750523 P\n0.952061 0.547934 0.249288 P\n0.249288 0.952061 0.547934 P\n0.547934 0.249288 0.952061 P\n0.676628 0.892776 0.495740 O\n0.892776 0.495740 0.676628 O\n0.495740 0.676628 0.892776 O\n0.249100 0.903219 0.062024 O\n0.606590 0.820336 0.011755 O\n0.434430 0.595396 0.251852 O\n0.903219 0.062024 0.249100 O\n0.595396 0.251852 0.434430 O\n0.995929 0.392741 0.175158 O\n0.251852 0.434430 0.595396 O\n0.938829 0.749600 0.097810 O\n0.175158 0.995929 0.392741 O\n0.820336 0.011755 0.606590 O\n0.062024 0.249100 0.903219 O\n0.749598 0.560565 0.404606 O\n0.011755 0.606590 0.820336 O\n0.404606 0.749598 0.560565 O\n0.097810 0.938829 0.749600 O\n0.560565 0.404606 0.749598 O\n0.392741 0.175158 0.995929 O\n0.749600 0.097810 0.938829 O\n0.502469 0.325137 0.106541 O\n0.106541 0.502469 0.325137 O\n0.325137 0.106541 0.502469 O\n",
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"elements": [
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"formula_full": "Fe5 Ni1 P6 O24",
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"updated_at": "2021-11-28T01:35:22.197000Z",
"spacegroup": 146
},
{
"id": "mp-1191092",
"created_at": "2022-09-04T14:41:24.356634Z",
"structure_string": "Ba4 Na2 Cu6 S10\n1.0\n2.780074 8.345363 0.000000\n-2.780074 8.345363 0.000000\n0.000000 1.552171 10.353358\nBa Na Cu S\n4 2 6 10\ndirect\n0.763643 0.763643 0.698153 Ba\n0.236357 0.236357 0.301847 Ba\n0.457707 0.457707 0.709639 Ba\n0.542293 0.542293 0.290361 Ba\n0.105782 0.105782 0.763950 Na\n0.894218 0.894218 0.236050 Na\n0.762585 0.237415 0.000000 Cu\n0.237415 0.762585 0.000000 Cu\n0.925238 0.412685 0.009627 Cu\n0.412685 0.925238 0.009627 Cu\n0.074762 0.587315 0.990373 Cu\n0.587315 0.074762 0.990373 Cu\n0.433174 0.814907 0.530416 S\n0.814907 0.433174 0.530416 S\n0.566826 0.185093 0.469584 S\n0.185093 0.566826 0.469584 S\n0.597528 0.597528 0.879685 S\n0.402472 0.402472 0.120315 S\n0.070107 0.070107 0.147531 S\n0.929893 0.929893 0.852469 S\n0.261173 0.261173 0.853823 S\n0.738827 0.738827 0.146177 S\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ba-Cu-Na-S",
"density": 4.483815716208886,
"density_atomic": 0.04579413558485896,
"volume": 480.41085870553957,
"volume_molar": 13.150462789805594,
"formula_full": "Ba4 Na2 Cu6 S10",
"formula_reduced": "Ba2NaCu3S5",
"formula_anonymous": "AB2C3D5",
"energy": -103.14448097,
"energy_per_atom": -4.688385498636364,
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"updated_at": "2021-11-28T01:35:20.699000Z",
"spacegroup": 12
},
{
"id": "mp-556411",
"created_at": "2022-09-04T14:41:24.357375Z",
"structure_string": "Ca1 Bi2 C2 O8\n1.0\n-1.690441 2.297925 11.107143\n1.690441 -2.297925 11.107143\n1.690441 2.297925 -11.107143\nCa Bi C O\n1 2 2 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.309207 0.309207 0.000000 Bi\n0.690793 0.690793 0.000000 Bi\n0.908530 0.908530 0.000000 C\n0.091470 0.091470 0.000000 C\n0.753790 0.253790 0.500000 O\n0.180027 0.936210 0.243817 O\n0.151101 0.151101 0.000000 O\n0.307608 0.063790 0.243817 O\n0.692392 0.936210 0.756183 O\n0.819973 0.063790 0.756183 O\n0.246210 0.746210 0.500000 O\n0.848899 0.848899 0.000000 O\n",
"nsites": 13,
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"elements": [
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"C",
"O"
],
"chemical_system": "Bi-C-Ca-O",
"density": 5.869757386172162,
"density_atomic": 0.0753260388883245,
"volume": 172.58308271424312,
"volume_molar": 7.994766283845345,
"formula_full": "Ca1 Bi2 C2 O8",
"formula_reduced": "CaBi2(CO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -93.16412733,
"energy_per_atom": -7.166471333076923,
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"energy_uncorrected": -87.66812733,
"band_gap": 1.0618,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.822000Z",
"spacegroup": 71
},
{
"id": "mp-3996",
"created_at": "2022-09-04T14:41:24.365394Z",
"structure_string": "Ga3 As3 O12\n1.0\n2.555987 -4.427099 0.000000\n2.555987 4.427099 0.000000\n0.000000 0.000000 11.645066\nGa As O\n3 3 12\ndirect\n0.454849 0.000000 0.333333 Ga\n0.000000 0.454849 0.666667 Ga\n0.545151 0.545151 0.000000 Ga\n0.454056 0.000000 0.833333 As\n0.000000 0.454056 0.166667 As\n0.545944 0.545944 0.500000 As\n0.292478 0.399404 0.127095 O\n0.600596 0.893074 0.460428 O\n0.106926 0.707522 0.793762 O\n0.893074 0.600596 0.539572 O\n0.707522 0.106926 0.206238 O\n0.399404 0.292478 0.872905 O\n0.397022 0.311453 0.383207 O\n0.688547 0.085569 0.716540 O\n0.914431 0.602978 0.049874 O\n0.085569 0.688547 0.283460 O\n0.602978 0.914431 0.950126 O\n0.311453 0.397022 0.616793 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ga",
"As",
"O"
],
"chemical_system": "As-Ga-O",
"density": 3.9438708179884796,
"density_atomic": 0.06830031090562881,
"volume": 263.5419921421847,
"volume_molar": 8.817149849172502,
"formula_full": "Ga3 As3 O12",
"formula_reduced": "GaAsO4",
"formula_anonymous": "ABC4",
"energy": -117.37761480999998,
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"updated_at": "2021-11-28T01:35:30.226000Z",
"spacegroup": 152
},
{
"id": "mp-1233668",
"created_at": "2022-09-04T14:41:24.369593Z",
"structure_string": "Sr4 Tb2 Mg1 Ru2 O12\n1.0\n5.814850 -0.103290 -0.122176\n-0.106271 6.134016 0.138888\n-0.141762 0.194483 8.365800\nSr Tb Mg Ru O\n4 2 1 2 12\ndirect\n0.987295 0.445310 0.735019 Sr\n0.507546 0.924219 0.742909 Sr\n0.451950 0.120757 0.305074 Sr\n0.065320 0.563495 0.243527 Sr\n0.516868 0.424358 0.976405 Tb\n0.984105 0.001612 0.504438 Tb\n0.635161 0.805109 0.130557 Mg\n0.022054 0.991214 0.996889 Ru\n0.495336 0.516648 0.503162 Ru\n0.723094 0.147769 0.954639 O\n0.765996 0.707571 0.550185 O\n0.312904 0.821569 0.052871 O\n0.207792 0.316393 0.465336 O\n0.814898 0.692935 0.959642 O\n0.690197 0.234915 0.543535 O\n0.190896 0.269907 0.053109 O\n0.297282 0.791843 0.465030 O\n0.414463 0.512584 0.733895 O\n0.087730 0.021839 0.768480 O\n0.576389 0.514033 0.251348 O\n0.898558 0.957170 0.235824 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.07045939997725202,
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"volume_molar": 8.546965716347659,
"formula_full": "Sr4 Tb2 Mg1 Ru2 O12",
"formula_reduced": "Sr4Tb2Mg(RuO6)2",
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"energy": -152.84724165,
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"energy_uncorrected": -144.60324165,
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"updated_at": "2021-11-28T01:35:19.199000Z",
"spacegroup": 1
},
{
"id": "mp-756451",
"created_at": "2022-09-04T14:41:24.369887Z",
"structure_string": "Ca4 Pb4 I16\n1.0\n4.621318 0.000000 0.000000\n0.000000 15.256453 0.000000\n0.000000 0.000000 16.051043\nCa Pb I\n4 4 16\ndirect\n0.000000 0.001784 0.016339 Ca\n0.000000 0.494286 0.231474 Ca\n0.500000 0.501784 0.983661 Ca\n0.500000 0.994286 0.768526 Ca\n0.000000 0.999340 0.519225 Pb\n0.000000 0.494132 0.734667 Pb\n0.500000 0.499340 0.480775 Pb\n0.500000 0.994132 0.265333 Pb\n0.000000 0.118663 0.348834 I\n0.000000 0.385270 0.063516 I\n0.000000 0.110901 0.848517 I\n0.000000 0.374629 0.563550 I\n0.000000 0.617696 0.390294 I\n0.000000 0.876749 0.174204 I\n0.000000 0.878565 0.688485 I\n0.000000 0.616799 0.902187 I\n0.500000 0.116799 0.097813 I\n0.500000 0.378565 0.311515 I\n0.500000 0.117696 0.609706 I\n0.500000 0.885270 0.936484 I\n0.500000 0.610901 0.151483 I\n0.500000 0.874629 0.436450 I\n0.500000 0.618663 0.651166 I\n0.500000 0.376749 0.825796 I\n",
"nsites": 24,
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"elements": [
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"volume": 1131.6775165165789,
"volume_molar": 28.396338747458593,
"formula_full": "Ca4 Pb4 I16",
"formula_reduced": "CaPbI4",
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"energy": -81.01967151,
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{
"id": "mp-1201897",
"created_at": "2022-09-04T14:41:24.380705Z",
"structure_string": "V4 Ag4 P8 O28\n1.0\n8.175417 0.000000 0.000000\n0.000000 7.458098 0.000000\n0.000000 3.629588 9.048042\nV Ag P O\n4 4 8 28\ndirect\n0.506930 0.238343 0.249906 V\n0.006930 0.761657 0.250094 V\n0.493070 0.761657 0.750094 V\n0.993070 0.238343 0.749906 V\n0.528061 0.207049 0.809633 Ag\n0.028061 0.792951 0.690367 Ag\n0.471939 0.792951 0.190367 Ag\n0.971939 0.207049 0.309633 Ag\n0.745851 0.425435 0.955974 P\n0.245851 0.574565 0.544026 P\n0.254149 0.574565 0.044026 P\n0.754149 0.425435 0.455974 P\n0.708293 0.825315 0.454070 P\n0.208293 0.174685 0.045930 P\n0.291707 0.174685 0.545930 P\n0.791707 0.825315 0.954070 P\n0.705395 0.313730 0.119288 O\n0.205395 0.686270 0.380712 O\n0.294605 0.686270 0.880712 O\n0.794605 0.313730 0.619288 O\n0.586946 0.963882 0.346411 O\n0.086946 0.036118 0.153589 O\n0.413054 0.036118 0.653589 O\n0.913054 0.963882 0.846411 O\n0.693711 0.814075 0.613514 O\n0.193711 0.185925 0.886486 O\n0.306289 0.185925 0.386486 O\n0.806289 0.814075 0.113514 O\n0.590458 0.492512 0.859054 O\n0.090458 0.507488 0.640946 O\n0.409542 0.507488 0.140946 O\n0.909542 0.492512 0.359054 O\n0.636725 0.315370 0.398229 O\n0.136725 0.684630 0.101771 O\n0.363275 0.684630 0.601771 O\n0.863275 0.315370 0.898229 O\n0.612991 0.860756 0.900380 O\n0.112991 0.139244 0.599620 O\n0.387009 0.139244 0.099620 O\n0.887009 0.860756 0.400380 O\n0.655620 0.618673 0.447288 O\n0.155620 0.381327 0.052712 O\n0.344380 0.381327 0.552712 O\n0.844380 0.618673 0.947288 O\n",
"nsites": 44,
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"elements": [
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"Ag",
"P",
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],
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"density": 4.006254109800491,
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"volume": 551.686818396853,
"volume_molar": 7.550762899596379,
"formula_full": "V4 Ag4 P8 O28",
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"updated_at": "2021-11-28T01:35:15.212000Z",
"spacegroup": 14
},
{
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