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{
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{
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{
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"structure_string": "K8 Al8 P8 O40\n1.0\n6.340049 0.000000 0.000000\n0.000000 10.238789 0.000000\n0.000000 0.000000 12.796411\nK Al P O\n8 8 8 40\ndirect\n0.037260 0.152752 0.144639 K\n0.037260 0.847248 0.355361 K\n0.462740 0.347248 0.144639 K\n0.462740 0.652752 0.355361 K\n0.962740 0.847248 0.855361 K\n0.962740 0.152752 0.644639 K\n0.537260 0.652752 0.855361 K\n0.537260 0.347248 0.644639 K\n0.750000 0.250000 0.369311 Al\n0.750000 0.750000 0.130689 Al\n0.250000 0.750000 0.630689 Al\n0.250000 0.250000 0.869311 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.750000 0.250000 0.930922 P\n0.750000 0.750000 0.569078 P\n0.250000 0.750000 0.069078 P\n0.250000 0.250000 0.430922 P\n0.929023 0.500000 0.250000 P\n0.570977 0.000000 0.250000 P\n0.070977 0.500000 0.750000 P\n0.429023 0.000000 0.750000 P\n0.065430 0.474924 0.151716 O\n0.065430 0.525076 0.348284 O\n0.434570 0.025076 0.151716 O\n0.434570 0.974924 0.348284 O\n0.934570 0.525076 0.848284 O\n0.934570 0.474924 0.651716 O\n0.565430 0.974924 0.848284 O\n0.565430 0.025076 0.651716 O\n0.806808 0.363665 0.006982 O\n0.806808 0.636335 0.493018 O\n0.693192 0.136335 0.006982 O\n0.693192 0.863665 0.493018 O\n0.193192 0.636335 0.993018 O\n0.193192 0.363665 0.506982 O\n0.306808 0.863665 0.993018 O\n0.306808 0.136335 0.506982 O\n0.058315 0.210957 0.363481 O\n0.058315 0.789043 0.136519 O\n0.441685 0.289043 0.363481 O\n0.441685 0.710957 0.136519 O\n0.941685 0.789043 0.636519 O\n0.941685 0.210957 0.863481 O\n0.558315 0.710957 0.636519 O\n0.558315 0.289043 0.863481 O\n0.783607 0.379880 0.267792 O\n0.783607 0.620120 0.232208 O\n0.716393 0.120120 0.267792 O\n0.716393 0.879880 0.232208 O\n0.216393 0.620120 0.732208 O\n0.216393 0.379880 0.767792 O\n0.283607 0.879880 0.732208 O\n0.283607 0.120120 0.767792 O\n0.211995 0.373931 0.974454 O\n0.211995 0.626069 0.525546 O\n0.288005 0.126069 0.974454 O\n0.288005 0.873931 0.525546 O\n0.788005 0.626069 0.025546 O\n0.788005 0.373931 0.474454 O\n0.711995 0.873931 0.025546 O\n0.711995 0.126069 0.474454 O\n",
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"formula_full": "K8 Al8 P8 O40",
"formula_reduced": "KAlPO5",
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"spacegroup": 52
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{
"id": "mp-1078594",
"created_at": "2022-09-04T14:46:02.698227Z",
"structure_string": "Pt1 I6 N2\n1.0\n0.000000 5.555355 5.555355\n5.555355 0.000000 5.555355\n5.555355 5.555355 0.000000\nPt I N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Pt\n0.759983 0.240017 0.240017 I\n0.759983 0.759983 0.240017 I\n0.240017 0.759983 0.240017 I\n0.240017 0.240017 0.759983 I\n0.759983 0.240017 0.759983 I\n0.240017 0.759983 0.759983 I\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
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"volume": 342.89838954375267,
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"formula_full": "Pt1 I6 N2",
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{
"id": "mp-11019",
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"structure_string": "Ga2 Cu2 O4\n1.0\n1.506702 -2.609684 0.000000\n1.506702 2.609684 0.000000\n0.000000 0.000000 11.547924\nGa Cu O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.333333 0.666667 0.411862 O\n0.666667 0.333333 0.911862 O\n0.333333 0.666667 0.088138 O\n0.666667 0.333333 0.588138 O\n",
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{
"id": "mp-936219",
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"structure_string": "K4 O2\n1.0\n-2.621549 2.621549 6.654194\n2.621549 -2.621549 6.654194\n2.621549 2.621549 -6.654194\nK O\n4 2\ndirect\n0.299896 0.299896 0.000000 K\n0.700104 0.700104 0.000000 K\n0.450104 0.950104 0.500000 K\n0.049896 0.549896 0.500000 K\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1040979",
"created_at": "2022-09-04T14:46:02.155808Z",
"structure_string": "Zn6 Ni12 O24\n1.0\n5.866488 0.000000 0.000000\n2.864001 5.128005 0.000000\n0.209553 0.212018 14.380847\nZn Ni O\n6 12 24\ndirect\n0.159040 0.175606 0.044447 Zn\n0.500730 0.499229 0.378627 Zn\n0.503195 0.498976 0.998940 Zn\n0.819179 0.849205 0.709388 Zn\n0.163109 0.165192 0.288454 Zn\n0.509821 0.494567 0.624156 Zn\n0.165773 0.666343 0.166821 Ni\n0.664769 0.667107 0.166954 Ni\n0.501828 0.995759 0.501430 Ni\n0.665220 0.165545 0.168031 Ni\n0.831464 0.830387 0.335421 Ni\n0.003913 0.995503 0.500067 Ni\n0.834814 0.337755 0.832005 Ni\n0.003353 0.497247 0.500204 Ni\n0.331523 0.835147 0.832824 Ni\n0.163923 0.174942 0.665830 Ni\n0.330249 0.336890 0.832039 Ni\n0.842504 0.821186 0.954895 Ni\n0.348636 0.345484 0.096242 O\n0.505789 0.511221 0.241652 O\n0.345522 0.810308 0.091221 O\n0.801985 0.351395 0.094966 O\n0.532717 0.979150 0.243710 O\n0.664682 0.695215 0.427356 O\n0.979353 0.532427 0.243215 O\n0.825313 0.820381 0.089864 O\n0.689952 0.133280 0.426075 O\n0.853630 0.823397 0.572544 O\n0.981780 0.980420 0.240025 O\n0.135896 0.662455 0.420320 O\n0.876315 0.326783 0.581532 O\n0.997236 0.044546 0.752205 O\n0.314517 0.858998 0.576134 O\n0.152449 0.170757 0.427320 O\n0.147965 0.177343 0.905453 O\n0.001986 0.483381 0.757644 O\n0.336794 0.296962 0.578533 O\n0.451115 0.043303 0.750482 O\n0.195403 0.632183 0.909496 O\n0.520394 0.493175 0.761793 O\n0.669495 0.185703 0.904498 O\n0.676670 0.635150 0.907185 O\n",
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{
"id": "mp-1027881",
"created_at": "2022-09-04T14:46:02.322131Z",
"structure_string": "Cs1 Mg14 Fe1\n1.0\n6.596039 0.146141 0.000000\n-3.171457 5.493124 0.000000\n0.000000 0.000000 10.624558\nCs Mg Fe\n1 14 1\ndirect\n0.089819 0.794909 0.125000 Cs\n0.168367 0.334183 0.625000 Mg\n0.179185 0.839592 0.625000 Mg\n0.602112 0.301789 0.125000 Mg\n0.663777 0.323908 0.625000 Mg\n0.602112 0.800321 0.125000 Mg\n0.663777 0.839867 0.625000 Mg\n0.349026 0.186276 0.377876 Mg\n0.349026 0.186276 0.872124 Mg\n0.349026 0.662751 0.377876 Mg\n0.349026 0.662751 0.872124 Mg\n0.869765 0.184883 0.344706 Mg\n0.869765 0.184883 0.905294 Mg\n0.829411 0.664706 0.406678 Mg\n0.829411 0.664706 0.843322 Mg\n0.236397 0.368198 0.125000 Fe\n",
"nsites": 16,
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],
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{
"id": "mp-761146",
"created_at": "2022-09-04T14:46:02.347758Z",
"structure_string": "K2 Li4 Mn2 P2 C2 O14\n1.0\n-0.048080 -0.000059 5.556841\n-0.000039 6.867109 -0.000093\n-8.830876 0.000083 0.286216\nK Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.220968 0.465905 0.771943 K\n0.778950 0.965909 0.228005 K\n0.205514 0.919490 0.800280 Li\n0.658599 0.069923 0.852089 Li\n0.341284 0.569912 0.147887 Li\n0.794394 0.419490 0.199688 Li\n0.778122 0.770032 0.623269 Mn\n0.221809 0.269998 0.376708 Mn\n0.716408 0.279056 0.569887 P\n0.283516 0.779061 0.430087 P\n0.716221 0.729973 0.943608 C\n0.283721 0.229990 0.056366 C\n0.346244 0.137048 0.934101 O\n0.936574 0.786590 0.916596 O\n0.553275 0.778303 0.845678 O\n0.803665 0.095761 0.658242 O\n0.782146 0.460854 0.663394 O\n0.161514 0.784953 0.593105 O\n0.439642 0.266171 0.557075 O\n0.560282 0.766227 0.442906 O\n0.838410 0.284946 0.406870 O\n0.217741 0.960832 0.336560 O\n0.196298 0.595733 0.341757 O\n0.446679 0.278286 0.154301 O\n0.063387 0.286654 0.083381 O\n0.653662 0.637038 0.065877 O\n",
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{
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"structure_string": "K3 Mo1 Br6\n1.0\n0.000000 5.713409 5.713409\n5.713409 0.000000 5.713409\n5.713409 5.713409 0.000000\nK Mo Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mo\n0.772080 0.227920 0.227920 Br\n0.227920 0.227920 0.772080 Br\n0.227920 0.772080 0.772080 Br\n0.227920 0.772080 0.227920 Br\n0.772080 0.227920 0.772080 Br\n0.772080 0.772080 0.227920 Br\n",
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"updated_at": "2021-11-28T01:37:17.788000Z",
"spacegroup": 225
},
{
"id": "mp-1017467",
"created_at": "2022-09-04T14:46:02.405011Z",
"structure_string": "Ca1 Mn1 O3\n1.0\n3.801716 0.000000 0.000000\n0.000000 3.801716 0.000000\n0.000000 0.000000 3.801716\nCa Mn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.322045985981163,
"density_atomic": 0.09099782090856144,
"volume": 54.946370694131424,
"volume_molar": 6.617895571423967,
"formula_full": "Ca1 Mn1 O3",
"formula_reduced": "CaMnO3",
"formula_anonymous": "ABC3",
"energy": -38.10631509,
"energy_per_atom": -7.6212630180000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.37731509,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.153875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.217000Z",
"spacegroup": 221
},
{
"id": "mp-1207998",
"created_at": "2022-09-04T14:46:02.542958Z",
"structure_string": "Y16 Mg4 Co4\n1.0\n0.000000 6.814018 6.814018\n6.814018 0.000000 6.814018\n6.814018 6.814018 0.000000\nY Mg Co\n16 4 4\ndirect\n0.344428 0.344428 0.344428 Y\n0.344428 0.344428 0.966716 Y\n0.344428 0.966716 0.344428 Y\n0.966716 0.344428 0.344428 Y\n0.813630 0.186370 0.186370 Y\n0.186370 0.813630 0.813630 Y\n0.186370 0.813630 0.186370 Y\n0.813630 0.186370 0.813630 Y\n0.186370 0.186370 0.813630 Y\n0.813630 0.813630 0.186370 Y\n0.936993 0.563007 0.563007 Y\n0.563007 0.936993 0.936993 Y\n0.563007 0.936993 0.563007 Y\n0.936993 0.563007 0.936993 Y\n0.563007 0.563007 0.936993 Y\n0.936993 0.936993 0.563007 Y\n0.578753 0.578753 0.578753 Mg\n0.578753 0.578753 0.263741 Mg\n0.578753 0.263741 0.578753 Mg\n0.263741 0.578753 0.578753 Mg\n0.140692 0.140692 0.140692 Co\n0.140692 0.140692 0.577924 Co\n0.140692 0.577924 0.140692 Co\n0.577924 0.140692 0.140692 Co\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mg",
"Co"
],
"chemical_system": "Co-Mg-Y",
"density": 4.60677329798797,
"density_atomic": 0.03792900209390194,
"volume": 632.7611768056144,
"volume_molar": 15.877403642444404,
"formula_full": "Y16 Mg4 Co4",
"formula_reduced": "Y4MgCo",
"formula_anonymous": "ABC4",
"energy": -141.78339398,
"energy_per_atom": -5.907641415833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.78339398,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.4421764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.303000Z",
"spacegroup": 216
}
]
}