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{
"id": "mp-1246550",
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{
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"structure_string": "Fe3 Ni3 Ge2\n1.0\n6.717799 -2.024415 0.000000\n6.717799 2.024415 0.000000\n6.107739 0.000000 3.452912\nFe Ni Ge\n3 3 2\ndirect\n0.375290 0.375290 0.375290 Fe\n0.875403 0.875403 0.875403 Fe\n0.124188 0.124188 0.124188 Fe\n0.625321 0.625321 0.625321 Ni\n0.749440 0.749440 0.749440 Ni\n0.250593 0.250593 0.250593 Ni\n0.999712 0.999712 0.999712 Ge\n0.500054 0.500054 0.500054 Ge\n",
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},
{
"id": "mp-975322",
"created_at": "2022-09-04T14:44:09.454674Z",
"structure_string": "Rb1 Fe1 O3\n1.0\n4.045439 0.000000 0.000000\n0.000000 4.045439 0.000000\n0.000000 0.000000 4.045439\nRb Fe O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
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{
"id": "mp-1191497",
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"structure_string": "Sr2 Cu1 H2 Se4 O12\n1.0\n5.210091 0.007710 1.352717\n0.525396 6.750056 2.702126\n0.002456 0.022891 9.211150\nSr Cu H Se O\n2 1 2 4 12\ndirect\n0.166821 0.190314 0.560938 Sr\n0.833179 0.809686 0.439062 Sr\n0.000000 0.000000 0.000000 Cu\n0.623811 0.431887 0.735706 H\n0.376189 0.568113 0.264294 H\n0.190225 0.559457 0.772008 Se\n0.809775 0.440543 0.227992 Se\n0.597857 0.971079 0.812390 Se\n0.402143 0.028921 0.187610 Se\n0.118553 0.799690 0.751522 O\n0.881447 0.200310 0.248478 O\n0.548040 0.570452 0.707032 O\n0.451960 0.429548 0.292968 O\n0.115238 0.534217 0.612688 O\n0.884762 0.465783 0.387312 O\n0.659775 0.040078 0.608902 O\n0.340225 0.959922 0.391098 O\n0.302413 0.113529 0.837180 O\n0.697587 0.886471 0.162820 O\n0.797413 0.128496 0.829450 O\n0.202587 0.871504 0.170550 O\n",
"nsites": 21,
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"formula_full": "Sr2 Cu1 H2 Se4 O12",
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"spacegroup": 2
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{
"id": "mp-20757",
"created_at": "2022-09-04T14:43:59.530361Z",
"structure_string": "Mn2 Al2 Ge2\n1.0\n3.891344 0.000000 0.000000\n0.000000 3.891344 0.000000\n0.000000 0.000000 5.940415\nMn Al Ge\n2 2 2\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.705715 Al\n0.500000 0.000000 0.294285 Al\n0.500000 0.000000 0.719406 Ge\n0.000000 0.500000 0.280594 Ge\n",
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"formula_full": "Mn2 Al2 Ge2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:07.959000Z",
"spacegroup": 129
},
{
"id": "mp-1217593",
"created_at": "2022-09-04T14:44:08.199850Z",
"structure_string": "Tb1 Al7 Fe5\n1.0\n-2.508954 4.318779 4.340891\n2.508954 -4.318779 4.340891\n2.508954 4.318779 -4.340891\nTb Al Fe\n1 7 5\ndirect\n0.004890 0.000000 0.004890 Tb\n0.659472 0.000000 0.659472 Al\n0.339764 0.000000 0.339764 Al\n0.334162 0.342651 0.991511 Al\n0.648861 0.657349 0.991511 Al\n0.773634 0.500000 0.273634 Al\n0.793013 0.288705 0.504308 Al\n0.215603 0.711295 0.504308 Al\n0.499000 0.498223 0.496653 Fe\n0.499000 0.002347 0.000776 Fe\n0.998430 0.997653 0.496653 Fe\n0.998430 0.501777 0.000776 Fe\n0.235743 0.500000 0.735743 Fe\n",
"nsites": 13,
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"density_atomic": 0.0690956648941635,
"volume": 188.1449439688091,
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"formula_full": "Tb1 Al7 Fe5",
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"spacegroup": 44
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{
"id": "mp-1036265",
"created_at": "2022-09-04T14:44:08.228645Z",
"structure_string": "Y1 Mg14 Mn1 O16\n1.0\n4.379853 0.000000 0.000000\n0.000000 8.716340 0.000000\n0.000000 0.000000 8.752788\nY Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.237914 Mg\n0.500000 0.000000 0.762086 Mg\n0.500000 0.500000 0.247397 Mg\n0.500000 0.500000 0.752603 Mg\n0.500000 0.254111 0.000000 Mg\n0.500000 0.262711 0.500000 Mg\n0.500000 0.745889 0.000000 Mg\n0.500000 0.737289 0.500000 Mg\n0.000000 0.258053 0.242647 Mg\n0.000000 0.258053 0.757353 Mg\n0.000000 0.741947 0.242647 Mg\n0.000000 0.741947 0.757353 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.260543 0.000000 O\n0.000000 0.260134 0.500000 O\n0.000000 0.739457 0.000000 O\n0.000000 0.739866 0.500000 O\n0.500000 0.249589 0.249971 O\n0.500000 0.249589 0.750029 O\n0.500000 0.750411 0.249971 O\n0.500000 0.750411 0.750029 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.245459 O\n0.000000 0.000000 0.754541 O\n0.000000 0.500000 0.250329 O\n0.000000 0.500000 0.749671 O\n",
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],
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"formula_full": "Y1 Mg14 Mn1 O16",
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{
"id": "mp-1208309",
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"structure_string": "Tb1 Sb3\n1.0\n3.081190 -5.156276 0.000000\n3.081190 5.156276 0.000000\n0.000000 0.000000 15.238067\nTb Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n",
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{
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.819664 -0.000024 0.564078\n-0.446667 11.515638 2.232252\n0.109977 0.109140 6.778868\nLi Mn Co O\n7 4 1 12\ndirect\n0.336763 0.076454 0.326541 Li\n0.996603 0.250864 0.006721 Li\n0.670044 0.415789 0.659986 Li\n0.670284 0.914822 0.659475 Li\n0.996423 0.751857 0.007127 Li\n0.329912 0.590214 0.340107 Li\n0.333285 0.833330 0.333443 Li\n0.988673 0.994537 0.022680 Mn\n0.677984 0.672134 0.644008 Mn\n0.665356 0.165350 0.669319 Mn\n0.001360 0.501313 0.997287 Mn\n0.333332 0.333338 0.333332 Co\n0.495424 0.109747 0.009102 O\n0.163512 0.278860 0.673031 O\n0.831655 0.443475 0.336657 O\n0.847843 0.963199 0.304363 O\n0.165644 0.778921 0.668648 O\n0.510115 0.618694 0.979786 O\n0.156512 0.047963 0.686911 O\n0.835044 0.223198 0.329990 O\n0.503279 0.387810 0.993511 O\n0.500976 0.887745 0.998040 O\n0.818770 0.703465 0.362379 O\n0.171206 0.556923 0.657556 O\n",
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"formula_full": "Li7 Mn4 Co1 O12",
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{
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"structure_string": "Eu20 B12 O36 F4\n1.0\n7.229917 0.000000 0.000000\n0.000000 9.867465 0.000000\n0.000000 0.000000 14.160368\nEu B O F\n20 12 36 4\ndirect\n0.713106 0.019588 0.750000 Eu\n0.213106 0.480412 0.750000 Eu\n0.286894 0.980412 0.250000 Eu\n0.786894 0.519588 0.250000 Eu\n0.471141 0.747079 0.888012 Eu\n0.971141 0.752921 0.611988 Eu\n0.528859 0.252921 0.388012 Eu\n0.028859 0.247079 0.111988 Eu\n0.528859 0.252921 0.111988 Eu\n0.028859 0.247079 0.388012 Eu\n0.471141 0.747079 0.611988 Eu\n0.971141 0.752921 0.888012 Eu\n0.749017 0.373517 0.880183 Eu\n0.249017 0.126483 0.619817 Eu\n0.250983 0.626483 0.380183 Eu\n0.750983 0.873517 0.119817 Eu\n0.250983 0.626483 0.119817 Eu\n0.750983 0.873517 0.380183 Eu\n0.749017 0.373517 0.619817 Eu\n0.249017 0.126483 0.880183 Eu\n0.717812 0.611501 0.750000 B\n0.217812 0.888499 0.750000 B\n0.282188 0.388499 0.250000 B\n0.782188 0.111501 0.250000 B\n0.800397 0.561078 0.038702 B\n0.300397 0.938922 0.461298 B\n0.199603 0.438922 0.538702 B\n0.699603 0.061078 0.961298 B\n0.199603 0.438922 0.961298 B\n0.699603 0.061078 0.538702 B\n0.800397 0.561078 0.461298 B\n0.300397 0.938922 0.038702 B\n0.886107 0.544354 0.750000 O\n0.386107 0.955646 0.750000 O\n0.113893 0.455646 0.250000 O\n0.613893 0.044354 0.250000 O\n0.715903 0.753274 0.750000 O\n0.215903 0.746726 0.750000 O\n0.284097 0.246726 0.250000 O\n0.784097 0.253274 0.250000 O\n0.554671 0.537980 0.750000 O\n0.054671 0.962020 0.750000 O\n0.445329 0.462020 0.250000 O\n0.945329 0.037980 0.250000 O\n0.717389 0.603503 0.955269 O\n0.217389 0.896497 0.544731 O\n0.282611 0.396497 0.455269 O\n0.782611 0.103503 0.044731 O\n0.282611 0.396497 0.044731 O\n0.782611 0.103503 0.455269 O\n0.717389 0.603503 0.544731 O\n0.217389 0.896497 0.955269 O\n0.909356 0.651530 0.090261 O\n0.409356 0.848470 0.409739 O\n0.090644 0.348470 0.590261 O\n0.590644 0.151530 0.909739 O\n0.090644 0.348470 0.909739 O\n0.590644 0.151530 0.590261 O\n0.909356 0.651530 0.409739 O\n0.409356 0.848470 0.090261 O\n0.778291 0.427372 0.068723 O\n0.278291 0.072628 0.431277 O\n0.221709 0.572628 0.568723 O\n0.721709 0.927372 0.931277 O\n0.221709 0.572628 0.931277 O\n0.721709 0.927372 0.568723 O\n0.778291 0.427372 0.431277 O\n0.278291 0.072628 0.068723 O\n0.876014 0.235241 0.750000 F\n0.376014 0.264759 0.750000 F\n0.123986 0.764759 0.250000 F\n0.623986 0.735241 0.250000 F\n",
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{
"id": "mp-1232659",
"created_at": "2022-09-04T14:44:09.462319Z",
"structure_string": "Mn4 O4\n1.0\n2.265321 0.000000 -2.265320\n-0.000001 -4.489067 -0.000001\n-4.479806 -0.000001 -4.479805\nMn O\n4 4\ndirect\n0.500002 0.499998 0.744177 Mn\n0.000003 0.000002 0.005823 Mn\n0.499999 0.500000 0.244176 Mn\n0.999997 0.999999 0.505824 Mn\n0.000000 0.500000 0.495909 O\n0.499999 0.000000 0.754096 O\n0.000000 0.500001 0.995904 O\n0.500000 0.000000 0.254091 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 5.171419088592112,
"density_atomic": 0.08780415954145225,
"volume": 91.1118566794459,
"volume_molar": 6.858605322857118,
"formula_full": "Mn4 O4",
"formula_reduced": "MnO",
"formula_anonymous": "AB",
"energy": -72.25179579,
"energy_per_atom": -9.03147447375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.83179579,
"band_gap": 1.310499999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.805000Z",
"spacegroup": 59
},
{
"id": "mp-555409",
"created_at": "2022-09-04T14:44:07.822150Z",
"structure_string": "Ce6 Si4 S16 I2\n1.0\n3.945033 8.044692 0.000000\n-3.945033 8.044692 0.000000\n0.000000 1.501905 10.808206\nCe Si S I\n6 4 16 2\ndirect\n0.076884 0.321026 0.819020 Ce\n0.404647 0.595353 0.750000 Ce\n0.923116 0.678974 0.180980 Ce\n0.678974 0.923116 0.680980 Ce\n0.595353 0.404647 0.250000 Ce\n0.321026 0.076884 0.319020 Ce\n0.623028 0.696675 0.970189 Si\n0.696675 0.623028 0.470189 Si\n0.303325 0.376972 0.529811 Si\n0.376972 0.303325 0.029811 Si\n0.599782 0.111012 0.148091 S\n0.250212 0.449815 0.338916 S\n0.749788 0.550185 0.661084 S\n0.712873 0.850390 0.414120 S\n0.277399 0.585229 0.043435 S\n0.287127 0.149610 0.585880 S\n0.449815 0.250212 0.838916 S\n0.585229 0.277399 0.543435 S\n0.850390 0.712873 0.914120 S\n0.888988 0.400218 0.351909 S\n0.400218 0.888988 0.851909 S\n0.550185 0.749788 0.161084 S\n0.722601 0.414771 0.956565 S\n0.111012 0.599782 0.648091 S\n0.414771 0.722601 0.456565 S\n0.149610 0.287127 0.085880 S\n0.986318 0.013682 0.750000 I\n0.013682 0.986318 0.250000 I\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ce",
"Si",
"S",
"I"
],
"chemical_system": "Ce-I-S-Si",
"density": 4.162989592960993,
"density_atomic": 0.040814488710340296,
"volume": 686.0308896361659,
"volume_molar": 14.754909225346486,
"formula_full": "Ce6 Si4 S16 I2",
"formula_reduced": "Ce3Si2S8I",
"formula_anonymous": "AB2C3D8",
"energy": -174.90197984000002,
"energy_per_atom": -6.246499280000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.09597984,
"band_gap": 0.1101,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.005000Z",
"spacegroup": 15
}
]
}