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{
"id": "mp-27284",
"created_at": "2022-09-04T14:48:29.343617Z",
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"formula_full": "V12 Zn4 O32",
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"updated_at": "2021-11-28T01:39:54.478000Z",
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},
{
"id": "mp-1226343",
"created_at": "2022-09-04T14:48:29.386132Z",
"structure_string": "Cr1 Fe11 Si4\n1.0\n12.982283 -1.974662 0.000000\n12.982283 1.974662 0.000000\n12.681928 0.000000 3.407001\nCr Fe Si\n1 11 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.562763 0.562763 0.562763 Fe\n0.812397 0.812397 0.812397 Fe\n0.061485 0.061485 0.061485 Fe\n0.313329 0.313329 0.313329 Fe\n0.187603 0.187603 0.187603 Fe\n0.437237 0.437237 0.437237 Fe\n0.686671 0.686671 0.686671 Fe\n0.938515 0.938515 0.938515 Fe\n0.249458 0.249458 0.249458 Fe\n0.500000 0.500000 0.500000 Fe\n0.750542 0.750542 0.750542 Fe\n0.874894 0.874894 0.874894 Si\n0.125106 0.125106 0.125106 Si\n0.375302 0.375302 0.375302 Si\n0.624698 0.624698 0.624698 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-Fe-Si",
"density": 7.401774701878982,
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"volume": 174.68117217478147,
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"formula_full": "Cr1 Fe11 Si4",
"formula_reduced": "CrFe11Si4",
"formula_anonymous": "AB4C11",
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"spacegroup": 166
},
{
"id": "mp-568816",
"created_at": "2022-09-04T14:48:29.409731Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.963391 0.000000 0.000000\n-0.101828 7.025962 0.000000\n-3.326770 -3.510517 5.474672\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.228756 0.722282 0.468861 K\n0.771244 0.277718 0.531139 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n0.717841 0.726483 0.071533 C\n0.282159 0.273517 0.928467 C\n0.373194 0.378606 0.662546 C\n0.688891 0.313238 0.994326 C\n0.626806 0.621394 0.337454 C\n0.311109 0.686762 0.005674 C\n0.703130 0.692164 0.546579 N\n0.144380 0.128922 0.880067 N\n0.191969 0.804020 0.007459 N\n0.808031 0.195980 0.992541 N\n0.855620 0.871078 0.119933 N\n0.296870 0.307836 0.453421 N\n",
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"volume": 267.8457028076097,
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"formula_full": "K2 Fe1 Cu1 C6 N6",
"formula_reduced": "K2FeCu(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -122.12298437,
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"spacegroup": 2
},
{
"id": "mp-1246890",
"created_at": "2022-09-04T14:48:29.417658Z",
"structure_string": "Al2 Fe4 N6\n1.0\n5.333550 0.062001 0.000000\n-2.613531 4.526256 0.000000\n0.000000 0.000000 4.964757\nAl Fe N\n2 4 6\ndirect\n0.000000 0.667834 0.500074 Al\n0.000000 0.332166 0.000074 Al\n0.351429 0.344742 0.488654 Fe\n0.648571 0.993314 0.488654 Fe\n0.648571 0.655258 0.988654 Fe\n0.351429 0.006686 0.988654 Fe\n0.327267 0.325470 0.857807 N\n0.672733 0.998203 0.857807 N\n0.672733 0.674530 0.357807 N\n0.327267 0.001797 0.357807 N\n0.000000 0.672577 0.879002 N\n0.000000 0.327423 0.379002 N\n",
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"elements": [
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"chemical_system": "Al-Fe-N",
"density": 4.9734561905057975,
"density_atomic": 0.09945403169287438,
"volume": 120.6587585816269,
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"formula_full": "Al2 Fe4 N6",
"formula_reduced": "AlFe2N3",
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"energy": -96.71610565,
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"updated_at": "2021-11-28T01:39:45.144000Z",
"spacegroup": 36
},
{
"id": "mp-752844",
"created_at": "2022-09-04T14:48:29.425384Z",
"structure_string": "Li4 Mn2 Si2 O8\n1.0\n2.256838 -2.256838 4.280301\n2.256839 -2.256839 -4.280301\n4.513787 4.513787 0.000000\nLi Mn Si O\n4 2 2 8\ndirect\n0.500009 0.999991 0.250000 Li\n0.000009 0.499991 0.750000 Li\n0.500009 0.999991 0.750000 Li\n0.000009 0.499991 0.250000 Li\n0.499985 0.500015 0.500000 Mn\n0.999985 0.000015 0.000000 Mn\n0.000002 0.999998 0.500000 Si\n0.500002 0.499998 0.000000 Si\n0.113791 0.886209 0.289921 O\n0.613791 0.386209 0.789922 O\n0.113790 0.886209 0.710079 O\n0.613791 0.386209 0.210078 O\n0.676156 0.903742 0.500000 O\n0.176156 0.403742 0.000000 O\n0.096257 0.323844 0.500000 O\n0.596258 0.823844 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.0638519852604458,
"density_atomic": 0.09173691628921289,
"volume": 174.41179240817144,
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"formula_full": "Li4 Mn2 Si2 O8",
"formula_reduced": "Li2MnSiO4",
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"updated_at": "2021-11-28T01:39:23.740000Z",
"spacegroup": 121
},
{
"id": "mp-755160",
"created_at": "2022-09-04T14:48:29.468937Z",
"structure_string": "Na2 Mn2 O4\n1.0\n-3.150845 3.159657 0.242856\n0.347010 3.163652 4.362790\n3.162796 3.171910 -0.246961\nNa Mn O\n2 2 4\ndirect\n0.374953 0.750731 0.621287 Na\n0.627636 0.246267 0.375750 Na\n0.124751 0.249256 0.872303 Mn\n0.876225 0.748719 0.122727 Mn\n0.907451 0.685828 0.658877 O\n0.661052 0.185926 0.906239 O\n0.346435 0.812080 0.090989 O\n0.095018 0.312197 0.346222 O\n",
"nsites": 8,
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],
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"volume": 87.77129260854315,
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"formula_full": "Na2 Mn2 O4",
"formula_reduced": "NaMnO2",
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"energy": -56.099484360000005,
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{
"id": "mp-1292782",
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"structure_string": "Mn4 Cu2 O8\n1.0\n5.173987 0.004278 2.974118\n1.709701 4.828665 3.008018\n0.007539 0.046716 5.934586\nMn Cu O\n4 2 8\ndirect\n0.500014 0.999960 0.500026 Mn\n0.999914 0.500032 0.500027 Mn\n0.500004 0.500035 0.999947 Mn\n0.500001 0.500018 0.500041 Mn\n0.122040 0.127714 0.126996 Cu\n0.877994 0.872323 0.873016 Cu\n0.738436 0.734913 0.734848 O\n0.262799 0.260586 0.716568 O\n0.258651 0.717499 0.262270 O\n0.708053 0.267719 0.264207 O\n0.741407 0.282221 0.737842 O\n0.291826 0.732325 0.735859 O\n0.261598 0.265135 0.265208 O\n0.737266 0.739514 0.283147 O\n",
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{
"id": "mp-1047875",
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"structure_string": "Ca2 P6 W6 O26\n1.0\n6.721754 0.000000 0.000000\n0.000000 7.863487 0.000000\n0.000000 1.763094 10.609681\nCa P W O\n2 6 6 26\ndirect\n0.750000 0.352933 0.193797 Ca\n0.250000 0.647067 0.806203 Ca\n0.250000 0.786056 0.494671 P\n0.750000 0.213944 0.505329 P\n0.250000 0.262831 0.766913 P\n0.750000 0.737169 0.233087 P\n0.750000 0.682735 0.888299 P\n0.250000 0.317265 0.111701 P\n0.250000 0.638918 0.206438 W\n0.750000 0.361082 0.793562 W\n0.250000 0.230165 0.442329 W\n0.500000 0.000000 0.000000 W\n0.750000 0.769835 0.557671 W\n0.000000 0.000000 0.000000 W\n0.750000 0.645870 0.747837 O\n0.569144 0.248746 0.413038 O\n0.250000 0.197169 0.642217 O\n0.554143 0.779719 0.904004 O\n0.750000 0.345997 0.597157 O\n0.750000 0.120605 0.904392 O\n0.250000 0.654003 0.402843 O\n0.054143 0.220281 0.095996 O\n0.250000 0.970226 0.418365 O\n0.750000 0.029774 0.581635 O\n0.071362 0.380614 0.786545 O\n0.250000 0.879395 0.095608 O\n0.571362 0.619386 0.213455 O\n0.750000 0.497324 0.965524 O\n0.750000 0.802831 0.357783 O\n0.445857 0.220281 0.095996 O\n0.930856 0.248746 0.413038 O\n0.430856 0.751254 0.586962 O\n0.428638 0.380614 0.786545 O\n0.250000 0.354130 0.252163 O\n0.750000 0.901909 0.126162 O\n0.250000 0.098091 0.873838 O\n0.928638 0.619386 0.213455 O\n0.945857 0.779719 0.904004 O\n0.069144 0.751254 0.586962 O\n0.250000 0.502676 0.034476 O\n",
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{
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"created_at": "2022-09-04T14:48:29.395699Z",
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{
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{
"id": "mp-1200314",
"created_at": "2022-09-04T14:48:29.416577Z",
"structure_string": "Ca2 B16 O30\n1.0\n8.411875 0.000000 0.000000\n0.000000 7.386167 0.000000\n0.000000 3.298301 9.354894\nCa B O\n2 16 30\ndirect\n0.609241 0.913153 0.266344 Ca\n0.109241 0.086847 0.733656 Ca\n0.075057 0.581924 0.478434 B\n0.575057 0.418076 0.521566 B\n0.941560 0.965435 0.021345 B\n0.441560 0.034565 0.978655 B\n0.979965 0.876895 0.281261 B\n0.479965 0.123105 0.718739 B\n0.931115 0.991777 0.484498 B\n0.431115 0.008223 0.515502 B\n0.691863 0.903726 0.645030 B\n0.191863 0.096274 0.354970 B\n0.692218 0.910447 0.906243 B\n0.192218 0.089553 0.093757 B\n0.095718 0.601577 0.732441 B\n0.595718 0.398423 0.267559 B\n0.691819 0.601237 0.856142 B\n0.191819 0.398763 0.143858 B\n0.619783 0.981828 0.756628 O\n0.119783 0.018172 0.243372 O\n0.584202 0.937710 0.523691 O\n0.084202 0.062290 0.476309 O\n0.845279 0.997819 0.600536 O\n0.345279 0.002181 0.399464 O\n0.595109 0.968856 0.004945 O\n0.095109 0.031144 0.995055 O\n0.042791 0.681434 0.340896 O\n0.542791 0.318566 0.659104 O\n0.582844 0.593278 0.211595 O\n0.082844 0.406722 0.788405 O\n0.882032 0.896520 0.156659 O\n0.382032 0.103480 0.843341 O\n0.072142 0.671634 0.583367 O\n0.572142 0.328366 0.416633 O\n0.613166 0.607086 0.462374 O\n0.113166 0.392914 0.537626 O\n0.872630 0.927313 0.379813 O\n0.372630 0.072687 0.620187 O\n0.714231 0.695853 0.712458 O\n0.214231 0.304147 0.287542 O\n0.697324 0.698202 0.952869 O\n0.197324 0.301798 0.047131 O\n0.167242 0.593153 0.095513 O\n0.667242 0.406847 0.904487 O\n0.122489 0.732939 0.796998 O\n0.622489 0.267061 0.203002 O\n0.855183 0.980374 0.900315 O\n0.355183 0.019626 0.099685 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-O",
"density": 2.094449080911633,
"density_atomic": 0.08258295774525405,
"volume": 581.2337231619499,
"volume_molar": 7.2922318652919484,
"formula_full": "Ca2 B16 O30",
"formula_reduced": "CaB8O15",
"formula_anonymous": "AB8C15",
"energy": -380.31901578,
"energy_per_atom": -7.923312828749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.70901578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9984632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:18.806000Z",
"spacegroup": 4
},
{
"id": "mp-753252",
"created_at": "2022-09-04T14:48:29.575267Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n0.006097 0.000004 5.274601\n0.000004 5.826115 0.000004\n-9.846287 -0.000006 -0.118185\nLi Mn O F\n8 4 4 12\ndirect\n0.756305 0.649946 0.315835 Li\n0.756302 0.149946 0.815833 Li\n0.743694 0.649947 0.684164 Li\n0.743697 0.149946 0.184167 Li\n0.277204 0.365771 0.293505 Li\n0.277209 0.865777 0.793504 Li\n0.222796 0.365771 0.706495 Li\n0.222790 0.865776 0.206495 Li\n0.750000 0.113727 0.500000 Mn\n0.249991 0.866679 0.500001 Mn\n0.750007 0.613705 0.999998 Mn\n0.250011 0.366680 0.000007 Mn\n0.942548 0.390999 0.096971 O\n0.942558 0.891019 0.596974 O\n0.557453 0.390999 0.903029 O\n0.557444 0.891017 0.403027 O\n0.875399 0.852278 0.131159 F\n0.875376 0.352257 0.631185 F\n0.624599 0.852280 0.868839 F\n0.624622 0.352255 0.368815 F\n0.386658 0.639989 0.640331 F\n0.386654 0.139960 0.140303 F\n0.113341 0.639989 0.359667 F\n0.113346 0.139958 0.859695 F\n0.416642 0.610845 0.134786 F\n0.416658 0.110819 0.634806 F\n0.083355 0.610843 0.865214 F\n0.083340 0.110816 0.365194 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.1131143257312943,
"density_atomic": 0.09253859491192234,
"volume": 302.57645500939606,
"volume_molar": 6.507707152601393,
"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
"energy": -172.15556779,
"energy_per_atom": -6.148413135357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.19156779,
"band_gap": 1.2659,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.330000Z",
"spacegroup": 5
}
]
}