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{
"id": "mp-1076988",
"created_at": "2022-09-04T14:39:45.588616Z",
"structure_string": "Gd2 Zn4\n1.0\n-2.275552 3.597524 3.804506\n2.275552 -3.597524 3.804506\n2.275552 3.597524 -3.804506\nGd Zn\n2 4\ndirect\n0.220071 0.470071 0.750000 Gd\n0.779929 0.529929 0.250000 Gd\n0.377788 0.833861 0.543927 Zn\n0.622212 0.166139 0.456073 Zn\n0.210067 0.166139 0.043927 Zn\n0.789933 0.833861 0.956073 Zn\n",
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{
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"structure_string": "Pr1 Si2 Rh2\n1.0\n-2.061879 2.061879 5.122851\n2.061879 -2.061879 5.122851\n2.061879 2.061879 -5.122851\nPr Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.625290 0.625290 0.000000 Si\n0.374710 0.374710 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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},
{
"id": "mp-1192361",
"created_at": "2022-09-04T14:48:11.972609Z",
"structure_string": "Zn22 Co4\n1.0\n-4.490196 4.490196 4.490196\n4.490196 -4.490196 4.490196\n4.490196 4.490196 -4.490196\nZn Co\n22 4\ndirect\n0.354242 0.354242 0.000000 Zn\n0.000000 0.645758 0.645758 Zn\n0.354242 0.000000 0.354242 Zn\n0.000000 0.354242 0.354242 Zn\n0.645758 0.000000 0.645758 Zn\n0.645758 0.645758 0.000000 Zn\n0.207724 0.207724 0.207724 Zn\n0.000000 0.000000 0.792276 Zn\n0.000000 0.792276 0.000000 Zn\n0.792276 0.000000 0.000000 Zn\n0.389056 0.741153 0.741153 Zn\n0.647903 0.000000 0.258847 Zn\n0.647903 0.258847 0.000000 Zn\n0.000000 0.647903 0.258847 Zn\n0.741153 0.389056 0.741153 Zn\n0.258847 0.647903 0.000000 Zn\n0.000000 0.258847 0.647903 Zn\n0.258847 0.000000 0.647903 Zn\n0.741153 0.741153 0.389056 Zn\n0.610944 0.352097 0.352097 Zn\n0.352097 0.610944 0.352097 Zn\n0.352097 0.352097 0.610944 Zn\n0.344584 0.000000 0.000000 Co\n0.000000 0.344584 0.000000 Co\n0.000000 0.000000 0.344584 Co\n0.655416 0.655416 0.655416 Co\n",
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"elements": [
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"volume": 362.12281462508423,
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"formula_full": "Zn22 Co4",
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"spacegroup": 217
},
{
"id": "mp-1202541",
"created_at": "2022-09-04T14:44:28.104266Z",
"structure_string": "Bi32 Mo12 O84\n1.0\n5.722496 0.000000 0.000000\n0.000000 8.739954 0.000000\n0.000000 7.476757 39.696523\nBi Mo O\n32 12 84\ndirect\n0.271285 0.589218 0.421028 Bi\n0.771285 0.410782 0.078972 Bi\n0.728715 0.410782 0.578972 Bi\n0.228715 0.589218 0.921028 Bi\n0.236956 0.257190 0.374692 Bi\n0.736956 0.742810 0.125308 Bi\n0.763044 0.742810 0.625308 Bi\n0.263044 0.257190 0.874692 Bi\n0.319138 0.528360 0.283973 Bi\n0.819138 0.471640 0.216027 Bi\n0.680862 0.471640 0.716027 Bi\n0.180862 0.528360 0.783973 Bi\n0.268468 0.190731 0.241521 Bi\n0.768468 0.809269 0.258479 Bi\n0.731532 0.809269 0.758479 Bi\n0.231532 0.190731 0.741521 Bi\n0.269765 0.778117 0.190467 Bi\n0.769765 0.221883 0.309533 Bi\n0.730235 0.221883 0.809533 Bi\n0.230235 0.778117 0.690467 Bi\n0.234275 0.453878 0.146151 Bi\n0.734275 0.546122 0.353849 Bi\n0.765725 0.546122 0.853849 Bi\n0.265725 0.453878 0.646151 Bi\n0.268320 0.698092 0.057245 Bi\n0.768320 0.301908 0.442755 Bi\n0.731680 0.301908 0.942755 Bi\n0.231680 0.698092 0.557245 Bi\n0.250270 0.360790 0.011077 Bi\n0.750270 0.639210 0.488923 Bi\n0.749730 0.639210 0.988923 Bi\n0.249730 0.360790 0.511077 Bi\n0.258771 0.970773 0.465309 Mo\n0.758771 0.029227 0.034691 Mo\n0.741229 0.029227 0.534691 Mo\n0.241229 0.970773 0.965309 Mo\n0.243381 0.071716 0.104399 Mo\n0.743381 0.928284 0.395601 Mo\n0.756619 0.928284 0.895601 Mo\n0.256619 0.071716 0.604399 Mo\n0.278662 0.891517 0.327436 Mo\n0.778662 0.108483 0.172564 Mo\n0.721338 0.108483 0.672564 Mo\n0.221338 0.891517 0.827436 Mo\n0.502543 0.340188 0.265110 O\n0.002543 0.659812 0.234890 O\n0.497457 0.659812 0.734890 O\n0.997457 0.340188 0.765110 O\n0.980899 0.307949 0.264264 O\n0.480899 0.692051 0.235736 O\n0.019101 0.692051 0.735736 O\n0.519101 0.307949 0.764264 O\n0.491562 0.380270 0.334469 O\n0.991562 0.619730 0.165531 O\n0.508438 0.619730 0.665531 O\n0.008438 0.380270 0.834469 O\n0.981349 0.375869 0.335420 O\n0.481349 0.624131 0.164580 O\n0.018651 0.624131 0.664580 O\n0.518651 0.375869 0.835420 O\n0.511025 0.424013 0.400416 O\n0.011025 0.575987 0.099584 O\n0.488975 0.575987 0.599584 O\n0.988975 0.424013 0.900416 O\n0.023158 0.419578 0.401715 O\n0.523158 0.580422 0.098285 O\n0.976842 0.580422 0.598285 O\n0.476842 0.419578 0.901715 O\n0.482431 0.477865 0.466984 O\n0.982431 0.522135 0.033016 O\n0.517569 0.522135 0.533016 O\n0.017569 0.477865 0.966984 O\n0.984567 0.469705 0.467782 O\n0.484567 0.530295 0.032218 O\n0.015433 0.530295 0.532218 O\n0.515433 0.469705 0.967782 O\n0.073710 0.835497 0.449413 O\n0.573710 0.164503 0.050587 O\n0.926290 0.164503 0.550587 O\n0.426290 0.835497 0.949413 O\n0.412099 0.850301 0.499876 O\n0.912099 0.149699 0.000124 O\n0.587901 0.149699 0.500124 O\n0.087901 0.850301 0.999876 O\n0.092427 0.133529 0.475419 O\n0.592427 0.866471 0.024581 O\n0.907573 0.866471 0.524581 O\n0.407573 0.133529 0.975419 O\n0.459220 0.053177 0.432395 O\n0.959220 0.946823 0.067605 O\n0.540780 0.946823 0.567605 O\n0.040780 0.053177 0.932395 O\n0.393421 0.897853 0.095743 O\n0.893421 0.102147 0.404257 O\n0.606579 0.102147 0.904257 O\n0.106579 0.897853 0.595743 O\n0.022131 0.997032 0.135559 O\n0.522131 0.002968 0.364441 O\n0.977869 0.002968 0.864441 O\n0.477869 0.997032 0.635559 O\n0.448942 0.161002 0.128109 O\n0.948942 0.838998 0.371891 O\n0.551058 0.838998 0.871891 O\n0.051058 0.161002 0.628109 O\n0.128263 0.238538 0.074924 O\n0.628263 0.761462 0.425076 O\n0.871737 0.761462 0.925076 O\n0.371737 0.238538 0.574924 O\n0.087005 0.804008 0.300324 O\n0.587005 0.195992 0.199676 O\n0.912995 0.195992 0.699676 O\n0.412995 0.804008 0.800324 O\n0.369894 0.714557 0.357316 O\n0.869894 0.285443 0.142684 O\n0.630106 0.285443 0.642684 O\n0.130106 0.714557 0.857316 O\n0.138031 0.082064 0.327805 O\n0.638031 0.917936 0.172195 O\n0.861969 0.917936 0.672195 O\n0.361969 0.082064 0.827805 O\n0.516736 0.946410 0.298242 O\n0.016736 0.053590 0.201758 O\n0.483264 0.053590 0.701758 O\n0.983264 0.946410 0.798242 O\n0.170707 0.381938 0.204182 O\n0.670707 0.618062 0.295818 O\n0.829293 0.618062 0.795818 O\n0.329293 0.381938 0.704182 O\n",
"nsites": 128,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 7.6801157257889,
"density_atomic": 0.06447076985638646,
"volume": 1985.3958667645777,
"volume_molar": 9.340885448420696,
"formula_full": "Bi32 Mo12 O84",
"formula_reduced": "Bi8(MoO7)3",
"formula_anonymous": "A3B8C21",
"energy": -904.49906719,
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"updated_at": "2021-11-28T01:36:35.195000Z",
"spacegroup": 14
},
{
"id": "mp-5400",
"created_at": "2022-09-04T14:39:35.992603Z",
"structure_string": "Th1 Cr2 Si2\n1.0\n-2.002207 2.002207 5.288216\n2.002207 -2.002207 5.288216\n2.002207 2.002207 -5.288216\nTh Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.622130 0.622130 0.000000 Si\n0.377870 0.377870 0.000000 Si\n",
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],
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"volume": 84.79829651579846,
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"formula_full": "Th1 Cr2 Si2",
"formula_reduced": "Th(CrSi)2",
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"energy": -39.49451062,
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{
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"created_at": "2022-09-04T14:48:17.675440Z",
"structure_string": "Ce2 Cu4 Sb4\n1.0\n4.626530 0.000000 0.000000\n0.000000 4.626530 0.000000\n0.000000 0.000000 10.317756\nCe Cu Sb\n2 4 4\ndirect\n0.500000 0.000000 0.756035 Ce\n0.000000 0.500000 0.243965 Ce\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.371187 Cu\n0.000000 0.500000 0.628813 Cu\n0.500000 0.000000 0.129044 Sb\n0.000000 0.500000 0.870956 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n",
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"formula_full": "Ce2 Cu4 Sb4",
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{
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"structure_string": "La2 In8 Ni2\n1.0\n2.281754 -8.551941 0.000000\n2.281755 8.551941 0.000000\n0.000000 0.000000 7.278155\nLa In Ni\n2 8 2\ndirect\n0.882324 0.117676 0.750000 La\n0.117676 0.882324 0.250000 La\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.076292 0.923708 0.750000 In\n0.923708 0.076292 0.250000 In\n0.688665 0.311335 0.953477 In\n0.311335 0.688665 0.046523 In\n0.688665 0.311335 0.546523 In\n0.311335 0.688665 0.453477 In\n0.225155 0.774845 0.750000 Ni\n0.774845 0.225155 0.250000 Ni\n",
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"formula_full": "La2 In8 Ni2",
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{
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"structure_string": "Dy4 Ge4 O14\n1.0\n0.000000 5.011848 5.011848\n5.011848 0.000000 5.011848\n5.011848 5.011848 0.000000\nDy Ge O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Dy\n0.125000 0.625000 0.625000 Dy\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.125000 0.625000 0.125000 Ge\n0.125000 0.125000 0.625000 Ge\n0.625000 0.125000 0.125000 Ge\n0.125000 0.125000 0.125000 Ge\n0.750000 0.750000 0.750000 O\n0.202959 0.797041 0.797041 O\n0.202959 0.797041 0.202959 O\n0.797041 0.797041 0.202959 O\n0.797041 0.202959 0.797041 O\n0.202959 0.202959 0.797041 O\n0.452959 0.047041 0.047041 O\n0.797041 0.202959 0.202959 O\n0.047041 0.452959 0.047041 O\n0.047041 0.047041 0.452959 O\n0.452959 0.452959 0.047041 O\n0.452959 0.047041 0.452959 O\n0.047041 0.452959 0.452959 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1226513",
"created_at": "2022-09-04T14:46:59.557809Z",
"structure_string": "Ce1 Ga3 Pd1\n1.0\n4.311327 0.000000 0.000000\n0.000000 4.311327 0.000000\n2.155663 2.155663 5.300371\nCe Ga Pd\n1 3 1\ndirect\n0.983507 0.983507 0.032986 Ce\n0.746544 0.246544 0.506912 Ga\n0.246544 0.746544 0.506912 Ga\n0.396749 0.396749 0.206502 Ga\n0.626656 0.626656 0.746689 Pd\n",
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"formula_full": "Ce1 Ga3 Pd1",
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{
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"structure_string": "Pm1 Sn3\n1.0\n4.767196 0.000000 0.000000\n0.000000 4.767196 0.000000\n0.000000 0.000000 4.767196\nPm Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n",
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{
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{
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]
}