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{
"id": "mp-540690",
"created_at": "2022-09-04T14:41:12.072341Z",
"structure_string": "Cs4 V8 O20\n1.0\n10.001557 0.000000 0.000000\n0.000000 7.441760 0.000000\n0.000000 0.084813 7.973695\nCs V O\n4 8 20\ndirect\n0.873825 0.598601 0.769096 Cs\n0.373825 0.401399 0.730904 Cs\n0.126175 0.401399 0.230904 Cs\n0.626175 0.598601 0.269096 Cs\n0.022951 0.111989 0.664044 V\n0.522951 0.888011 0.835956 V\n0.977049 0.888011 0.335956 V\n0.477049 0.111989 0.164044 V\n0.795160 0.121188 0.012289 V\n0.295160 0.878812 0.487711 V\n0.204840 0.878812 0.987711 V\n0.704840 0.121188 0.512289 V\n0.871860 0.108058 0.815093 O\n0.371860 0.891942 0.684907 O\n0.128140 0.891942 0.184907 O\n0.628140 0.108058 0.315093 O\n0.819200 0.329325 0.081206 O\n0.319200 0.670675 0.418794 O\n0.180800 0.670675 0.918794 O\n0.680800 0.329325 0.581206 O\n0.924287 0.681326 0.379240 O\n0.424287 0.318674 0.120760 O\n0.075713 0.318674 0.620760 O\n0.575713 0.681326 0.879240 O\n0.867254 0.960945 0.144282 O\n0.367254 0.039055 0.355718 O\n0.132746 0.039055 0.855718 O\n0.632746 0.960945 0.644282 O\n0.885067 0.065116 0.482319 O\n0.385067 0.934884 0.017681 O\n0.114933 0.934884 0.517681 O\n0.614933 0.065116 0.982319 O\n",
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},
{
"id": "mp-1218519",
"created_at": "2022-09-04T14:42:53.605321Z",
"structure_string": "Sr3 Ti2 Mn2 Bi1 O12\n1.0\n9.159973 -2.776263 0.000000\n9.159973 2.776263 0.000000\n8.318526 0.000000 4.734436\nSr Ti Mn Bi O\n3 2 2 1 12\ndirect\n0.748737 0.748737 0.748737 Sr\n0.500000 0.500000 0.500000 Sr\n0.251263 0.251263 0.251263 Sr\n0.124585 0.124585 0.124585 Ti\n0.875415 0.875415 0.875415 Ti\n0.625296 0.625296 0.625296 Mn\n0.374704 0.374704 0.374704 Mn\n0.000000 0.000000 0.000000 Bi\n0.246429 0.752876 0.246429 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.753571 0.247124 0.753571 O\n0.500000 0.500000 0.000000 O\n0.753571 0.753571 0.247124 O\n0.246429 0.246429 0.752876 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.247124 0.753571 0.753571 O\n0.752876 0.246429 0.246429 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Bi-Mn-O-Sr-Ti",
"density": 5.995664362990269,
"density_atomic": 0.08305713591997667,
"volume": 240.79809372754517,
"volume_molar": 7.250600075834751,
"formula_full": "Sr3 Ti2 Mn2 Bi1 O12",
"formula_reduced": "Sr3Ti2Mn2BiO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -158.63137541,
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"updated_at": "2021-11-28T01:35:54.060000Z",
"spacegroup": 166
},
{
"id": "mp-972937",
"created_at": "2022-09-04T14:44:18.356868Z",
"structure_string": "Sc2 Al2 C2 O2\n1.0\n10.138272 -1.643992 0.000000\n10.138272 1.643992 0.000000\n9.871687 0.000000 2.834971\nSc Al C O\n2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.738621 0.738621 0.738621 Al\n0.261379 0.261379 0.261379 Al\n0.618441 0.618441 0.618441 C\n0.381559 0.381559 0.381559 C\n0.200057 0.200057 0.200057 O\n0.799943 0.799943 0.799943 O\n",
"nsites": 8,
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"elements": [
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"C",
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],
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"density_atomic": 0.08465404838067628,
"volume": 94.50227311073449,
"volume_molar": 7.113824885160078,
"formula_full": "Sc2 Al2 C2 O2",
"formula_reduced": "ScAlCO",
"formula_anonymous": "ABCD",
"energy": -63.45270808,
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"updated_at": "2021-11-28T01:36:28.992000Z",
"spacegroup": 166
},
{
"id": "mp-1236195",
"created_at": "2022-09-04T14:40:40.527798Z",
"structure_string": "Li1 Er4 Be4 Si2 O14\n1.0\n-0.006589 -0.006589 4.865875\n7.342142 0.053230 -0.010092\n0.053230 7.342142 -0.010092\nLi Er Be Si O\n1 4 4 2 14\ndirect\n0.004222 0.838032 0.338032 Li\n0.509789 0.156843 0.656843 Er\n0.507212 0.841912 0.341912 Er\n0.485400 0.654170 0.838527 Er\n0.485400 0.338527 0.154170 Er\n0.965760 0.624528 0.124528 Be\n0.957549 0.359389 0.859389 Be\n0.035160 0.150288 0.369153 Be\n0.035160 0.869153 0.650288 Be\n0.001969 0.001063 0.999814 Si\n0.001969 0.499814 0.501063 Si\n0.173476 0.005357 0.505357 O\n0.809679 0.494592 0.994592 O\n0.295322 0.626955 0.126955 O\n0.288158 0.353660 0.853660 O\n0.707013 0.150220 0.360950 O\n0.707013 0.860950 0.650220 O\n0.190606 0.085816 0.166138 O\n0.203561 0.917613 0.842452 O\n0.799547 0.159111 0.914480 O\n0.799547 0.414480 0.659111 O\n0.814216 0.834771 0.087500 O\n0.814216 0.587500 0.334771 O\n0.203561 0.342452 0.417613 O\n0.190606 0.666138 0.585816 O\n",
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"elements": [
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"O"
],
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"density": 6.281467781335166,
"density_atomic": 0.09531427175707961,
"volume": 262.29020627378486,
"volume_molar": 6.31819416860067,
"formula_full": "Li1 Er4 Be4 Si2 O14",
"formula_reduced": "LiEr4Be4(SiO7)2",
"formula_anonymous": "AB2C4D4E14",
"energy": -198.29033254,
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"updated_at": "2021-11-28T01:35:04.902000Z",
"spacegroup": 8
},
{
"id": "mp-1189617",
"created_at": "2022-09-04T14:47:54.904519Z",
"structure_string": "Gd6 Cu6 Sb8\n1.0\n-4.834344 4.834344 4.834344\n4.834344 -4.834344 4.834344\n4.834344 4.834344 -4.834344\nGd Cu Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 Gd\n0.625000 0.750000 0.375000 Gd\n0.250000 0.125000 0.875000 Gd\n0.750000 0.375000 0.625000 Gd\n0.125000 0.875000 0.250000 Gd\n0.375000 0.625000 0.750000 Gd\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.659057 0.500000 0.000000 Sb\n0.500000 0.000000 0.659057 Sb\n0.000000 0.659057 0.500000 Sb\n0.840943 0.840943 0.840943 Sb\n0.500000 0.000000 0.159057 Sb\n0.159057 0.500000 0.000000 Sb\n0.000000 0.159057 0.500000 Sb\n0.340943 0.340943 0.340943 Sb\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.446722423745276,
"density_atomic": 0.0442544912895989,
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"formula_full": "Gd6 Cu6 Sb8",
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"updated_at": "2021-11-28T01:38:47.910000Z",
"spacegroup": 220
},
{
"id": "mp-1222031",
"created_at": "2022-09-04T14:47:02.835671Z",
"structure_string": "Mn11 Al4 V1\n1.0\n-2.867232 -2.867232 0.000000\n0.000000 2.867232 -2.867232\n5.726977 -8.594208 -8.594208\nMn Al V\n11 4 1\ndirect\n0.999368 0.499684 0.500948 Mn\n0.500745 0.750372 0.748883 Mn\n0.000583 0.000292 0.999125 Mn\n0.498849 0.249425 0.251726 Mn\n0.249255 0.124628 0.626117 Mn\n0.750632 0.375316 0.874052 Mn\n0.251151 0.625575 0.123274 Mn\n0.749417 0.874708 0.375875 Mn\n0.372669 0.186335 0.440996 Mn\n0.875000 0.437500 0.687500 Mn\n0.377331 0.688665 0.934004 Mn\n0.624955 0.812478 0.562567 Al\n0.125045 0.062522 0.812433 Al\n0.626200 0.313100 0.060700 Al\n0.123800 0.561900 0.314300 Al\n0.875000 0.937500 0.187500 V\n",
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"volume": 188.3878890784983,
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"formula_full": "Mn11 Al4 V1",
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"energy": -126.90659017,
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"updated_at": "2021-11-28T01:37:45.757000Z",
"spacegroup": 166
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{
"id": "mp-554185",
"created_at": "2022-09-04T14:39:23.652084Z",
"structure_string": "Al16 P16 O64\n1.0\n6.948693 11.437923 0.000000\n-6.948693 11.437923 0.000000\n0.000000 2.147695 14.069767\nAl P O\n16 16 64\ndirect\n0.144873 0.373092 0.437775 Al\n0.369191 0.963403 0.596107 Al\n0.271433 0.052607 0.303495 Al\n0.728567 0.947393 0.696505 Al\n0.947393 0.728567 0.196505 Al\n0.036597 0.630809 0.903893 Al\n0.181918 0.957593 0.991174 Al\n0.630809 0.036597 0.403893 Al\n0.042407 0.818082 0.508826 Al\n0.963403 0.369191 0.096107 Al\n0.626908 0.855127 0.062225 Al\n0.052607 0.271433 0.803495 Al\n0.818082 0.042407 0.008826 Al\n0.957593 0.181918 0.491174 Al\n0.855127 0.626908 0.562225 Al\n0.373092 0.144873 0.937775 Al\n0.814256 0.048411 0.510388 P\n0.629941 0.849406 0.560229 P\n0.632455 0.036342 0.899780 P\n0.150594 0.370059 0.939771 P\n0.046023 0.275808 0.301416 P\n0.849406 0.629941 0.060229 P\n0.953977 0.724192 0.698584 P\n0.048411 0.814256 0.010388 P\n0.367545 0.963658 0.100220 P\n0.275808 0.046023 0.801416 P\n0.036342 0.632455 0.399780 P\n0.370059 0.150594 0.439771 P\n0.963658 0.367545 0.600220 P\n0.185744 0.951589 0.489612 P\n0.724192 0.953977 0.198584 P\n0.951589 0.185744 0.989612 P\n0.827128 0.848045 0.235700 O\n0.508981 0.862648 0.570316 O\n0.919017 0.647905 0.652997 O\n0.916082 0.937560 0.480592 O\n0.062440 0.083918 0.019408 O\n0.653258 0.904986 0.463569 O\n0.083918 0.062440 0.519408 O\n0.352095 0.080983 0.847003 O\n0.904986 0.653258 0.963569 O\n0.716274 0.073001 0.929467 O\n0.128421 0.511543 0.423019 O\n0.720753 0.081683 0.443474 O\n0.711603 0.722524 0.564905 O\n0.918317 0.279247 0.056526 O\n0.081683 0.720753 0.943474 O\n0.078238 0.350459 0.547576 O\n0.847688 0.144596 0.502079 O\n0.763890 0.026380 0.125644 O\n0.649541 0.921762 0.952424 O\n0.511543 0.128421 0.923019 O\n0.350459 0.078238 0.047576 O\n0.024507 0.656053 0.781618 O\n0.279247 0.918317 0.556526 O\n0.871579 0.488457 0.576981 O\n0.236110 0.973620 0.874356 O\n0.024597 0.650950 0.292412 O\n0.905665 0.645012 0.141864 O\n0.032449 0.771255 0.114223 O\n0.855404 0.152312 0.997921 O\n0.095014 0.346742 0.036431 O\n0.848045 0.827128 0.735700 O\n0.026380 0.763890 0.625644 O\n0.277476 0.288397 0.935095 O\n0.172872 0.151955 0.764300 O\n0.354988 0.094335 0.358136 O\n0.137352 0.491019 0.929684 O\n0.080983 0.352095 0.347003 O\n0.973620 0.236110 0.374356 O\n0.771255 0.032449 0.614223 O\n0.975493 0.343947 0.218382 O\n0.491019 0.137352 0.429684 O\n0.645012 0.905665 0.641864 O\n0.151955 0.172872 0.264300 O\n0.346742 0.095014 0.536431 O\n0.967551 0.228745 0.885777 O\n0.722524 0.711603 0.064905 O\n0.144596 0.847688 0.002079 O\n0.094335 0.354988 0.858136 O\n0.650950 0.024597 0.792412 O\n0.926999 0.283726 0.570533 O\n0.656053 0.024507 0.281618 O\n0.647905 0.919017 0.152997 O\n0.862648 0.508981 0.070316 O\n0.488457 0.871579 0.076981 O\n0.283726 0.926999 0.070533 O\n0.228745 0.967551 0.385777 O\n0.975403 0.349050 0.707588 O\n0.937560 0.916082 0.980592 O\n0.288397 0.277476 0.435095 O\n0.073001 0.716274 0.429467 O\n0.921762 0.649541 0.452424 O\n0.152312 0.855404 0.497921 O\n0.343947 0.975493 0.718382 O\n0.349050 0.975403 0.207588 O\n",
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"formula_full": "Al16 P16 O64",
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{
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"chemical_system": "Al-O-P",
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"formula_full": "Al24 P24 O96",
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"updated_at": "2021-11-28T01:35:59.592000Z",
"spacegroup": 27
},
{
"id": "mp-37990",
"created_at": "2022-09-04T14:46:57.857511Z",
"structure_string": "Al5 P5 O20\n1.0\n0.000000 6.927966 6.927966\n6.927966 0.000000 6.927966\n6.927966 6.927966 0.000000\nAl P O\n5 5 20\ndirect\n0.750000 0.750000 0.750000 Al\n0.658179 0.113940 0.113940 Al\n0.113940 0.658179 0.113940 Al\n0.113940 0.113940 0.113940 Al\n0.113940 0.113940 0.658179 Al\n0.885254 0.885254 0.344238 P\n0.885254 0.344238 0.885254 P\n0.885254 0.885254 0.885254 P\n0.344238 0.885254 0.885254 P\n0.250000 0.250000 0.250000 P\n0.991847 0.991847 0.282348 O\n0.733957 0.991847 0.282348 O\n0.991847 0.282348 0.733957 O\n0.822079 0.822079 0.533762 O\n0.822079 0.822079 0.822079 O\n0.822079 0.533762 0.822079 O\n0.991847 0.282348 0.991847 O\n0.533762 0.822079 0.822079 O\n0.733957 0.282348 0.991847 O\n0.282348 0.991847 0.733957 O\n0.282348 0.991847 0.991847 O\n0.282348 0.733957 0.991847 O\n0.991847 0.733957 0.282348 O\n0.733957 0.991847 0.991847 O\n0.441353 0.186216 0.186216 O\n0.991847 0.733957 0.991847 O\n0.186216 0.441353 0.186216 O\n0.186216 0.186216 0.186216 O\n0.186216 0.186216 0.441353 O\n0.991847 0.991847 0.733957 O\n",
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"formula_full": "Al5 P5 O20",
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{
"id": "mp-1521033",
"created_at": "2022-09-04T14:45:23.644615Z",
"structure_string": "Sr2 Tb1 Zr1 O6\n1.0\n0.000000 -4.313361 -4.313361\n4.313361 -0.000000 -4.313361\n4.313361 -4.313361 -0.000000\nSr Tb Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 Zr\n0.742623 0.257377 0.257377 O\n0.257377 0.742623 0.742623 O\n0.742623 0.257377 0.742623 O\n0.257377 0.742623 0.257377 O\n0.742623 0.742623 0.257377 O\n0.257377 0.257377 0.742623 O\n",
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"density": 5.394247106639156,
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"volume": 160.50087983139488,
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"formula_full": "Sr2 Tb1 Zr1 O6",
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"spacegroup": 225
},
{
"id": "mp-1221795",
"created_at": "2022-09-04T14:43:36.027719Z",
"structure_string": "Mn1 Fe4 O5\n1.0\n-3.585100 3.585100 2.110282\n3.585100 -3.585100 2.110282\n3.585100 3.585100 -2.110282\nMn Fe O\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Mn\n0.401111 0.199771 0.600882 Fe\n0.800229 0.401111 0.201340 Fe\n0.199771 0.598889 0.798660 Fe\n0.598889 0.800229 0.399118 Fe\n0.304528 0.899545 0.204073 O\n0.695472 0.100455 0.795927 O\n0.100455 0.304528 0.404983 O\n0.500000 0.500000 0.000000 O\n0.899545 0.695472 0.595017 O\n",
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],
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"formula_full": "Mn1 Fe4 O5",
"formula_reduced": "MnFe4O5",
"formula_anonymous": "AB4C5",
"energy": -79.31801376,
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"spacegroup": 87
},
{
"id": "mp-754033",
"created_at": "2022-09-04T14:43:24.162071Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n-0.186285 -0.003346 5.083377\n9.706734 -0.005595 -0.369605\n-0.005532 7.227837 -0.004926\nLi Mn P O\n2 4 4 16\ndirect\n0.737550 0.348437 0.518068 Li\n0.738300 0.848695 0.981899 Li\n0.749225 0.319437 0.022170 Mn\n0.751039 0.818611 0.478369 Mn\n0.194958 0.128441 0.459544 Mn\n0.195160 0.628166 0.040193 Mn\n0.736201 0.084595 0.725341 P\n0.735652 0.584500 0.774675 P\n0.272812 0.421196 0.265768 P\n0.274432 0.921182 0.234346 P\n0.262740 0.079136 0.199124 O\n0.260521 0.579143 0.301481 O\n0.033967 0.137542 0.692451 O\n0.033847 0.637317 0.807125 O\n0.581008 0.148200 0.563546 O\n0.582109 0.648596 0.937005 O\n0.666553 0.129704 0.920402 O\n0.665062 0.629259 0.579663 O\n0.102679 0.325695 0.398813 O\n0.105552 0.825976 0.099607 O\n0.145947 0.415580 0.063484 O\n0.145976 0.915596 0.435792 O\n0.555305 0.375160 0.264305 O\n0.556840 0.875196 0.236944 O\n0.701647 0.425135 0.778632 O\n0.702419 0.925270 0.721252 O\n",
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],
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"formula_full": "Li2 Mn4 P4 O16",
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"updated_at": "2021-11-28T01:36:17.223000Z",
"spacegroup": 7
}
]
}