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{
"id": "mp-758417",
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"structure_string": "Li2 V8 P6 O24\n1.0\n-3.414148 3.414148 9.579315\n3.414148 -3.414148 9.579315\n3.414148 3.414148 -9.579315\nLi V P O\n2 8 6 24\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.375000 0.370006 0.495006 V\n0.772938 0.772938 0.000000 V\n0.629994 0.125000 0.004994 V\n0.875000 0.879994 0.504994 V\n0.227062 0.227062 0.000000 V\n0.977062 0.477062 0.500000 V\n0.522938 0.022938 0.500000 V\n0.120006 0.625000 0.995006 V\n0.000000 0.000000 0.000000 P\n0.875000 0.477599 0.102599 P\n0.375000 0.772401 0.897401 P\n0.227599 0.125000 0.602599 P\n0.750000 0.250000 0.500000 P\n0.522401 0.625000 0.397401 P\n0.231072 0.089476 0.235756 O\n0.669311 0.340798 0.799826 O\n0.080689 0.380515 0.171487 O\n0.619485 0.790972 0.700174 O\n0.276893 0.565483 0.720808 O\n0.473107 0.693915 0.788590 O\n0.905325 0.684517 0.211410 O\n0.844675 0.556085 0.279192 O\n0.090798 0.919311 0.299826 O\n0.910524 0.146280 0.141597 O\n0.434517 0.155325 0.711410 O\n0.209028 0.909202 0.828513 O\n0.540972 0.869485 0.200174 O\n0.306085 0.094675 0.779192 O\n0.745317 0.103720 0.264244 O\n0.896280 0.160524 0.641597 O\n0.853720 0.995317 0.764244 O\n0.130515 0.330689 0.671487 O\n0.659202 0.459028 0.328513 O\n0.518928 0.254683 0.358403 O\n0.839476 0.481072 0.735756 O\n0.315483 0.526893 0.220808 O\n0.443915 0.723107 0.288590 O\n0.004683 0.768928 0.858403 O\n",
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{
"id": "mp-1239084",
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"volume": 137.37416919797445,
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"formula_full": "Li3 As1 F6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 2
},
{
"id": "mp-864984",
"created_at": "2022-09-04T14:40:24.932944Z",
"structure_string": "Mn1 V3\n1.0\n0.000000 2.930862 2.930862\n2.930862 0.000000 2.930862\n2.930862 2.930862 0.000000\nMn V\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n",
"nsites": 4,
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"density": 6.85173011460275,
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"volume": 50.351928166794515,
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"formula_full": "Mn1 V3",
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"spacegroup": 225
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{
"id": "mp-22075",
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"structure_string": "In14 Pt6\n1.0\n-4.801490 4.801490 4.801490\n4.801490 -4.801490 4.801490\n4.801490 4.801490 -4.801490\nIn Pt\n14 6\ndirect\n0.750000 0.250000 0.500000 In\n0.750000 0.500000 0.250000 In\n0.500000 0.250000 0.750000 In\n0.250000 0.500000 0.750000 In\n0.250000 0.750000 0.500000 In\n0.500000 0.750000 0.250000 In\n0.000000 0.000000 0.326209 In\n0.000000 0.326209 0.000000 In\n0.326209 0.000000 0.000000 In\n0.673791 0.673791 0.673791 In\n0.000000 0.000000 0.673791 In\n0.000000 0.673791 0.000000 In\n0.673791 0.000000 0.000000 In\n0.326209 0.326209 0.326209 In\n0.655585 0.655585 0.000000 Pt\n0.344415 0.000000 0.344415 Pt\n0.000000 0.344415 0.344415 Pt\n0.344415 0.344415 0.000000 Pt\n0.655585 0.000000 0.655585 Pt\n0.000000 0.655585 0.655585 Pt\n",
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"elements": [
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"density": 10.418048687045193,
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"formula_full": "In14 Pt6",
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"updated_at": "2021-11-28T01:34:55.964000Z",
"spacegroup": 229
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{
"id": "mp-672322",
"created_at": "2022-09-04T14:40:24.924879Z",
"structure_string": "Eu3 B6 Rh8\n1.0\n0.000000 4.926227 8.594565\n2.782114 0.000000 8.594565\n2.782114 4.926227 0.000000\nEu B Rh\n3 6 8\ndirect\n0.316865 0.316865 0.683135 Eu\n0.500000 0.500000 0.500000 Eu\n0.683135 0.683135 0.316865 Eu\n0.834974 0.165026 0.834974 B\n0.668100 0.990285 0.009715 B\n0.990285 0.668100 0.331900 B\n0.009715 0.331900 0.668100 B\n0.331900 0.009715 0.990285 B\n0.165026 0.834974 0.165026 B\n0.915266 0.915266 0.584734 Rh\n0.084734 0.084734 0.415266 Rh\n0.750000 0.750000 0.750000 Rh\n0.087293 0.087293 0.912707 Rh\n0.912707 0.912707 0.087293 Rh\n0.415266 0.415266 0.084734 Rh\n0.584734 0.584734 0.915266 Rh\n0.250000 0.250000 0.250000 Rh\n",
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"elements": [
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"density": 9.4733978036076,
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"volume": 235.58261490282243,
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"formula_full": "Eu3 B6 Rh8",
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{
"id": "mp-1222954",
"created_at": "2022-09-04T14:40:24.919011Z",
"structure_string": "La4 Lu4 C12\n1.0\n-4.209008 4.209008 4.209008\n4.209008 -4.209008 4.209008\n4.209008 4.209008 -4.209008\nLa Lu C\n4 4 12\ndirect\n0.888978 0.888978 0.888978 La\n0.611022 0.500000 0.000000 La\n0.000000 0.611022 0.500000 La\n0.500000 0.000000 0.611022 La\n0.099708 0.500000 0.000000 Lu\n0.400292 0.400292 0.400292 Lu\n0.000000 0.099708 0.500000 Lu\n0.500000 0.000000 0.099708 Lu\n0.750000 0.439036 0.689036 C\n0.250000 0.060964 0.810964 C\n0.250000 0.220108 0.970108 C\n0.750000 0.279892 0.529892 C\n0.060964 0.810964 0.250000 C\n0.439036 0.689036 0.750000 C\n0.279892 0.529892 0.750000 C\n0.220108 0.970108 0.250000 C\n0.689036 0.750000 0.439036 C\n0.810964 0.250000 0.060964 C\n0.970108 0.250000 0.220108 C\n0.529892 0.750000 0.279892 C\n",
"nsites": 20,
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"elements": [
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"density": 7.792188654112232,
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"volume": 298.2629060246085,
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"formula_full": "La4 Lu4 C12",
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"energy": -151.58111326,
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{
"id": "mp-1337236",
"created_at": "2022-09-04T14:40:24.918976Z",
"structure_string": "Te6 O18\n1.0\n3.237213 -5.607017 0.000000\n3.237213 5.607017 0.000000\n0.000000 0.000000 11.346960\nTe O\n6 18\ndirect\n0.669490 0.000000 0.502421 Te\n0.669490 0.669490 0.002421 Te\n0.000000 0.330510 0.002421 Te\n0.000000 0.669490 0.502421 Te\n0.330510 0.330510 0.502421 Te\n0.330510 0.000000 0.002421 Te\n0.666667 0.333333 0.027291 O\n0.333333 0.666667 0.527291 O\n0.666667 0.333333 0.527291 O\n0.333333 0.666667 0.027291 O\n0.000000 0.000000 0.958351 O\n0.000000 0.000000 0.458351 O\n0.386216 0.000000 0.847110 O\n0.386216 0.386216 0.347110 O\n0.000000 0.613784 0.347110 O\n0.000000 0.386216 0.847110 O\n0.613784 0.613784 0.847110 O\n0.613784 0.000000 0.347110 O\n0.268644 0.000000 0.157136 O\n0.268644 0.268644 0.657136 O\n0.000000 0.731356 0.657136 O\n0.000000 0.268644 0.157136 O\n0.731356 0.731356 0.157136 O\n0.731356 0.000000 0.657136 O\n",
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{
"id": "mp-1325463",
"created_at": "2022-09-04T14:40:24.914234Z",
"structure_string": "Sr14 Cr14 O42\n1.0\n2.776913 -4.809733 0.000000\n2.776913 4.809733 0.000000\n0.000000 0.000000 32.278374\nSr Cr O\n14 14 42\ndirect\n0.333945 0.664772 0.540245 Sr\n0.332240 0.664505 0.677324 Sr\n0.333935 0.662608 0.250000 Sr\n0.003280 0.999341 0.605516 Sr\n0.003280 0.999341 0.894484 Sr\n0.999341 0.003280 0.105516 Sr\n0.332240 0.664505 0.822676 Sr\n0.333945 0.664772 0.959755 Sr\n0.999341 0.003280 0.394484 Sr\n0.662608 0.333935 0.750000 Sr\n0.664772 0.333945 0.040245 Sr\n0.664505 0.332240 0.177325 Sr\n0.664505 0.332240 0.322676 Sr\n0.664772 0.333945 0.459755 Sr\n0.337638 0.676179 0.065844 Cr\n0.338998 0.675114 0.145435 Cr\n0.004618 0.004618 0.500000 Cr\n0.994919 0.991948 0.710549 Cr\n0.994919 0.991948 0.789451 Cr\n0.004618 0.004618 0.000000 Cr\n0.991948 0.994919 0.210549 Cr\n0.991948 0.994919 0.289451 Cr\n0.338998 0.675114 0.354565 Cr\n0.337638 0.676179 0.434156 Cr\n0.676179 0.337638 0.565844 Cr\n0.675114 0.338998 0.645435 Cr\n0.675114 0.338998 0.854565 Cr\n0.676179 0.337638 0.934156 Cr\n0.690878 0.846293 0.750000 O\n0.660174 0.825429 0.177341 O\n0.660174 0.825429 0.322659 O\n0.667312 0.824421 0.034587 O\n0.667312 0.824421 0.465413 O\n0.484401 0.514583 0.106325 O\n0.484401 0.514583 0.393675 O\n0.162750 0.327114 0.321631 O\n0.148696 0.302403 0.750000 O\n0.157238 0.314500 0.034806 O\n0.492798 0.984963 0.105620 O\n0.492798 0.984963 0.394380 O\n0.157238 0.314500 0.465194 O\n0.162750 0.327114 0.178369 O\n0.030619 0.515929 0.106044 O\n0.030619 0.515929 0.393956 O\n0.845448 0.150269 0.250000 O\n0.162501 0.821279 0.034036 O\n0.162501 0.821279 0.465964 O\n0.837476 0.171474 0.678128 O\n0.837476 0.171474 0.821872 O\n0.171474 0.837476 0.178128 O\n0.171474 0.837476 0.321872 O\n0.821279 0.162501 0.534036 O\n0.821279 0.162501 0.965964 O\n0.150269 0.845448 0.750000 O\n0.984963 0.492798 0.605620 O\n0.984963 0.492798 0.894380 O\n0.846293 0.690878 0.250000 O\n0.824421 0.667312 0.534587 O\n0.824421 0.667312 0.965413 O\n0.515929 0.030619 0.606044 O\n0.515929 0.030619 0.893956 O\n0.825429 0.660174 0.677341 O\n0.825429 0.660174 0.822659 O\n0.514583 0.484401 0.606325 O\n0.514583 0.484401 0.893675 O\n0.314500 0.157238 0.534806 O\n0.314500 0.157238 0.965194 O\n0.327114 0.162750 0.678369 O\n0.327114 0.162750 0.821631 O\n0.302403 0.148696 0.250000 O\n",
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"elements": [
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],
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"formula_full": "Sr14 Cr14 O42",
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{
"id": "mp-1234710",
"created_at": "2022-09-04T14:40:24.913728Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.726215 0.013748 -4.991905\n0.220480 13.162056 0.186412\n-1.080587 0.248152 13.765877\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.290655 0.803794 0.009845 K\n0.675802 0.325075 0.488710 K\n0.764427 0.152229 0.002989 K\n0.283101 0.710813 0.503913 K\n0.795131 0.474172 0.267213 Mg\n0.483349 0.930756 0.750961 Zn\n0.485741 0.418421 0.754285 Zn\n0.519781 0.065416 0.258115 Zn\n0.551083 0.556561 0.308952 Zn\n0.778404 0.267917 0.785351 H\n0.202441 0.780214 0.711151 H\n0.287137 0.733964 0.243653 H\n0.785596 0.222565 0.295923 H\n0.927405 0.323871 0.930660 H\n0.036948 0.854251 0.570579 H\n0.102596 0.653038 0.137683 H\n0.954417 0.159245 0.440584 H\n0.940514 0.154837 0.745326 H\n0.070144 0.655192 0.740030 H\n0.094536 0.855070 0.241531 H\n0.884491 0.345438 0.170776 H\n0.655294 0.136599 0.642017 H\n0.365005 0.655614 0.851831 H\n0.372968 0.880916 0.363494 H\n0.589055 0.348333 0.067521 H\n0.224977 0.386266 0.505866 Br\n0.715162 0.903498 0.991638 Br\n0.695237 0.581067 0.541141 Br\n0.294258 0.098940 0.021055 Br\n0.292305 0.356208 0.826562 Br\n0.719179 0.898046 0.699511 Br\n0.816098 0.629427 0.165429 Br\n0.321858 0.083693 0.334930 Br\n0.276282 0.098083 0.668498 Br\n0.637856 0.584679 0.815063 Br\n0.737485 0.900782 0.332163 Br\n0.148231 0.359213 0.159025 Br\n0.207330 0.825140 0.651799 O\n0.760999 0.306378 0.839753 O\n0.780166 0.183358 0.355446 O\n0.264803 0.682476 0.183726 O\n0.215117 0.698626 0.807647 O\n0.776205 0.190812 0.683663 O\n0.747192 0.346395 0.168388 O\n0.260274 0.823652 0.322750 O\n",
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