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{
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{
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{
"id": "mp-984711",
"created_at": "2022-09-04T14:46:28.106276Z",
"structure_string": "Cr3 Cu1\n1.0\n3.601918 0.000000 0.000000\n0.000000 3.601918 0.000000\n0.000000 0.000000 3.601918\nCr Cu\n3 1\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "mp-29905",
"created_at": "2022-09-04T14:40:19.128776Z",
"structure_string": "Mn36 Nb8 Ge32\n1.0\n5.073213 0.000000 0.000000\n0.000000 13.200191 0.000000\n0.000000 0.000000 16.037408\nMn Nb Ge\n36 8 32\ndirect\n0.494092 0.865715 0.174659 Mn\n0.994092 0.134285 0.825341 Mn\n0.005908 0.365715 0.325341 Mn\n0.505908 0.634285 0.674659 Mn\n0.505908 0.134285 0.825341 Mn\n0.005908 0.865715 0.174659 Mn\n0.994092 0.634285 0.674659 Mn\n0.494092 0.365715 0.325341 Mn\n0.498559 0.560570 0.121906 Mn\n0.998559 0.439430 0.878094 Mn\n0.001441 0.060570 0.378094 Mn\n0.501441 0.939430 0.621906 Mn\n0.501441 0.439430 0.878094 Mn\n0.001441 0.560570 0.121906 Mn\n0.998559 0.939430 0.621906 Mn\n0.498559 0.060570 0.378094 Mn\n0.750000 0.566146 0.304057 Mn\n0.250000 0.433854 0.695943 Mn\n0.750000 0.066146 0.195943 Mn\n0.250000 0.933854 0.804057 Mn\n0.750000 0.635413 0.841814 Mn\n0.250000 0.364587 0.158186 Mn\n0.750000 0.135413 0.658186 Mn\n0.250000 0.864587 0.341814 Mn\n0.750000 0.954044 0.907502 Mn\n0.250000 0.045956 0.092498 Mn\n0.750000 0.454044 0.592498 Mn\n0.250000 0.545956 0.407502 Mn\n0.750000 0.625573 0.504639 Mn\n0.250000 0.374427 0.495361 Mn\n0.750000 0.125573 0.995361 Mn\n0.250000 0.874427 0.004639 Mn\n0.750000 0.811240 0.751358 Mn\n0.250000 0.188760 0.248642 Mn\n0.750000 0.311240 0.748642 Mn\n0.250000 0.688760 0.251358 Mn\n0.750000 0.863720 0.457863 Nb\n0.250000 0.136280 0.542137 Nb\n0.750000 0.363720 0.042137 Nb\n0.250000 0.636280 0.957863 Nb\n0.750000 0.750295 0.027785 Nb\n0.250000 0.249705 0.972215 Nb\n0.750000 0.250295 0.472215 Nb\n0.250000 0.749705 0.527785 Nb\n0.504022 0.709018 0.381028 Ge\n0.004022 0.290982 0.618972 Ge\n0.995978 0.209018 0.118972 Ge\n0.495978 0.790982 0.881028 Ge\n0.495978 0.290982 0.618972 Ge\n0.995978 0.709018 0.381028 Ge\n0.004022 0.790982 0.881028 Ge\n0.504022 0.209018 0.118972 Ge\n0.750000 0.705192 0.196874 Ge\n0.250000 0.294808 0.803126 Ge\n0.750000 0.205192 0.303126 Ge\n0.250000 0.794808 0.696874 Ge\n0.750000 0.916973 0.300056 Ge\n0.250000 0.083027 0.699944 Ge\n0.750000 0.416973 0.199944 Ge\n0.250000 0.583027 0.800056 Ge\n0.750000 0.554073 0.982640 Ge\n0.250000 0.445927 0.017360 Ge\n0.750000 0.054073 0.517360 Ge\n0.250000 0.945927 0.482640 Ge\n0.750000 0.953630 0.064325 Ge\n0.250000 0.046370 0.935675 Ge\n0.750000 0.453630 0.435675 Ge\n0.250000 0.546370 0.564325 Ge\n0.750000 0.771201 0.602572 Ge\n0.250000 0.228799 0.397428 Ge\n0.750000 0.271201 0.897428 Ge\n0.250000 0.728799 0.102572 Ge\n0.750000 0.993397 0.756229 Ge\n0.250000 0.006603 0.243771 Ge\n0.750000 0.493397 0.743771 Ge\n0.250000 0.506603 0.256229 Ge\n",
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"formula_full": "Mn36 Nb8 Ge32",
"formula_reduced": "Mn9(NbGe4)2",
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{
"id": "mp-1103166",
"created_at": "2022-09-04T14:43:22.065034Z",
"structure_string": "Nb8 Cu2 Si2\n1.0\n0.000000 0.000000 5.079223\n6.231225 0.000000 0.000000\n0.000000 6.231225 0.000000\nNb Cu Si\n8 2 2\ndirect\n0.500000 0.656340 0.159635 Nb\n0.500000 0.343660 0.840365 Nb\n0.500000 0.840365 0.656340 Nb\n0.500000 0.159635 0.343660 Nb\n0.000000 0.343660 0.159635 Nb\n0.000000 0.656340 0.840365 Nb\n0.000000 0.159635 0.656340 Nb\n0.000000 0.840365 0.343660 Nb\n0.250000 0.000000 0.000000 Cu\n0.750000 0.000000 0.000000 Cu\n0.250000 0.500000 0.500000 Si\n0.750000 0.500000 0.500000 Si\n",
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{
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"structure_string": "Pm1 In3\n1.0\n4.705437 0.000000 0.000000\n0.000000 4.705437 0.000000\n0.000000 0.000000 4.705437\nPm In\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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{
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"structure_string": "Sr2 Zn2 Bi4\n1.0\n-2.317188 2.317188 11.317731\n2.317188 -2.317188 11.317731\n2.317188 2.317188 -11.317731\nSr Zn Bi\n2 2 4\ndirect\n0.878849 0.878849 0.000000 Sr\n0.121151 0.121151 0.000000 Sr\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.328230 0.328230 0.000000 Bi\n0.671770 0.671770 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n",
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{
"id": "mp-1223013",
"created_at": "2022-09-04T14:40:26.754571Z",
"structure_string": "La1 Mn1 Fe3 Bi3 O12\n1.0\n2.773801 4.946807 0.000000\n-2.773801 4.946807 0.000000\n0.000000 3.483853 9.154674\nLa Mn Fe Bi O\n1 1 3 3 12\ndirect\n0.373038 0.373038 0.378855 La\n0.749289 0.749289 0.249493 Mn\n0.497760 0.497760 0.998723 Fe\n0.002832 0.002832 0.500538 Fe\n0.249977 0.249977 0.749701 Fe\n0.644121 0.644121 0.611070 Bi\n0.137756 0.137756 0.111021 Bi\n0.858648 0.858648 0.883945 Bi\n0.078705 0.078705 0.670953 O\n0.566710 0.566710 0.168893 O\n0.422525 0.422525 0.829693 O\n0.933055 0.933055 0.330200 O\n0.090103 0.598885 0.600108 O\n0.591546 0.089752 0.099757 O\n0.902702 0.405373 0.905389 O\n0.412495 0.894730 0.403204 O\n0.598885 0.090103 0.600108 O\n0.089752 0.591546 0.099757 O\n0.405373 0.902702 0.905389 O\n0.894730 0.412495 0.403204 O\n",
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{
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"created_at": "2022-09-04T14:42:59.614959Z",
"structure_string": "La10 Fe2 Re6 O32\n1.0\n4.007375 4.044248 -0.379117\n3.988262 -4.033808 9.937741\n8.013028 -8.080894 -0.693028\nLa Fe Re O\n10 2 6 32\ndirect\n0.999884 0.500083 0.249921 La\n0.000009 0.500003 0.750027 La\n0.023819 0.196787 0.158138 La\n0.024266 0.197437 0.657624 La\n0.975620 0.802549 0.842178 La\n0.976106 0.803152 0.342213 La\n0.503136 0.207486 0.912149 La\n0.503174 0.207261 0.413162 La\n0.496639 0.792800 0.086813 La\n0.496980 0.792372 0.587854 La\n0.500012 0.999972 0.249951 Fe\n0.499818 0.999925 0.749939 Fe\n0.999589 0.999941 0.499834 Re\n0.000344 0.000063 0.000141 Re\n0.444817 0.604789 0.920146 Re\n0.444235 0.605706 0.419444 Re\n0.555666 0.394266 0.080514 Re\n0.555277 0.395262 0.579899 Re\n0.306157 0.434265 0.937780 O\n0.306131 0.435815 0.436958 O\n0.693914 0.564257 0.063013 O\n0.693870 0.565732 0.562268 O\n0.221171 0.674467 0.775360 O\n0.220411 0.674786 0.275013 O\n0.779429 0.325217 0.225035 O\n0.779005 0.325570 0.724626 O\n0.549925 0.798733 0.874719 O\n0.546784 0.802753 0.371827 O\n0.453135 0.197319 0.128106 O\n0.450058 0.201261 0.625280 O\n0.921448 0.816305 0.052552 O\n0.920043 0.815999 0.552681 O\n0.080036 0.183867 0.947448 O\n0.078541 0.183772 0.447484 O\n0.231010 0.635025 0.034130 O\n0.232229 0.636029 0.533758 O\n0.768070 0.363923 0.966306 O\n0.768740 0.365054 0.465878 O\n0.697237 0.634320 0.795043 O\n0.696999 0.635588 0.295030 O\n0.303048 0.364456 0.205105 O\n0.302854 0.365659 0.704892 O\n0.810475 0.996056 0.654814 O\n0.818438 0.996812 0.153707 O\n0.181782 0.003204 0.346346 O\n0.189391 0.003855 0.845164 O\n0.713548 0.039052 0.394131 O\n0.717252 0.039523 0.892046 O\n0.282767 0.960449 0.607820 O\n0.286708 0.961026 0.105732 O\n",
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{
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"created_at": "2022-09-04T14:42:04.041183Z",
"structure_string": "Bi12 Br4 O16\n1.0\n5.819172 0.000000 0.000000\n0.000000 5.840691 0.000000\n0.000000 0.000000 19.309415\nBi Br O\n12 4 16\ndirect\n0.299788 0.701822 0.640709 Bi\n0.799788 0.298178 0.640709 Bi\n0.700212 0.201822 0.140709 Bi\n0.799788 0.201822 0.859291 Bi\n0.700212 0.298178 0.359291 Bi\n0.200212 0.701822 0.359291 Bi\n0.299788 0.798178 0.859291 Bi\n0.200212 0.798178 0.140709 Bi\n0.750000 0.798688 0.500000 Bi\n0.750000 0.701312 0.000000 Bi\n0.250000 0.201312 0.500000 Bi\n0.250000 0.298688 0.000000 Bi\n0.728893 0.750000 0.250000 Br\n0.271107 0.250000 0.750000 Br\n0.771107 0.750000 0.750000 Br\n0.228893 0.250000 0.250000 Br\n0.072318 0.931930 0.436014 O\n0.427682 0.931930 0.563986 O\n0.072318 0.568070 0.063986 O\n0.427682 0.568070 0.936014 O\n0.927682 0.068070 0.563986 O\n0.572318 0.068070 0.436014 O\n0.927682 0.431930 0.936014 O\n0.572318 0.431930 0.063986 O\n0.983834 0.457306 0.412091 O\n0.483834 0.957306 0.087909 O\n0.983834 0.042694 0.087909 O\n0.516166 0.042694 0.912091 O\n0.016166 0.542694 0.587909 O\n0.483834 0.542694 0.412091 O\n0.016166 0.957306 0.912091 O\n0.516166 0.457306 0.587909 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Br",
"O"
],
"chemical_system": "Bi-Br-O",
"density": 7.801540508423363,
"density_atomic": 0.048759072643920064,
"volume": 656.2881175712884,
"volume_molar": 12.350810697280398,
"formula_full": "Bi12 Br4 O16",
"formula_reduced": "Bi3BrO4",
"formula_anonymous": "AB3C4",
"energy": -184.12356714,
"energy_per_atom": -5.753861473125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.99556714,
"band_gap": 2.6298000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.741000Z",
"spacegroup": 52
},
{
"id": "mp-1221870",
"created_at": "2022-09-04T14:44:57.590887Z",
"structure_string": "Mn8 Fe4 Sb6\n1.0\n3.973737 0.000000 0.000000\n0.000000 3.973737 0.000000\n0.000000 0.000000 18.782318\nMn Fe Sb\n8 4 6\ndirect\n0.000000 0.000000 0.331950 Mn\n0.000000 0.000000 0.668050 Mn\n0.000000 0.500000 0.085809 Mn\n0.000000 0.500000 0.426666 Mn\n0.000000 0.500000 0.762290 Mn\n0.500000 0.000000 0.237710 Mn\n0.500000 0.000000 0.573334 Mn\n0.500000 0.000000 0.914191 Mn\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.331933 Fe\n0.500000 0.500000 0.668067 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.235787 Sb\n0.000000 0.500000 0.571813 Sb\n0.000000 0.500000 0.909848 Sb\n0.500000 0.000000 0.090152 Sb\n0.500000 0.000000 0.428187 Sb\n0.500000 0.000000 0.764213 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Fe",
"Sb"
],
"chemical_system": "Fe-Mn-Sb",
"density": 7.801736893608496,
"density_atomic": 0.060691109311072446,
"volume": 296.5838028720311,
"volume_molar": 9.92260782239702,
"formula_full": "Mn8 Fe4 Sb6",
"formula_reduced": "Mn4Fe2Sb3",
"formula_anonymous": "A2B3C4",
"energy": -131.652142,
"energy_per_atom": -7.314007888888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.500142,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 29.3177285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.429000Z",
"spacegroup": 115
},
{
"id": "mp-1216669",
"created_at": "2022-09-04T14:43:50.116984Z",
"structure_string": "Tl2 Co3 Ni1 Se4\n1.0\n3.846125 0.000000 0.000000\n0.000000 3.846125 0.000000\n0.000000 0.000000 13.813871\nTl Co Ni Se\n2 3 1 4\ndirect\n0.500000 0.000000 0.750228 Tl\n0.000000 0.500000 0.249772 Tl\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.898160 Se\n0.500000 0.000000 0.404907 Se\n0.500000 0.000000 0.101840 Se\n0.000000 0.500000 0.595093 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Co",
"Ni",
"Se"
],
"chemical_system": "Co-Ni-Se-Tl",
"density": 7.801950557263542,
"density_atomic": 0.048937053206452856,
"volume": 204.34413894544423,
"volume_molar": 12.305891682104631,
"formula_full": "Tl2 Co3 Ni1 Se4",
"formula_reduced": "Tl2Co3NiSe4",
"formula_anonymous": "AB2C3D4",
"energy": -50.04500634,
"energy_per_atom": -5.004500634,
"energy_above_hull": null,
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"energy_uncorrected": -48.15700634000001,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.171000Z",
"spacegroup": 115
}
]
}