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{
"id": "mp-1176494",
"created_at": "2022-09-04T14:41:23.940192Z",
"structure_string": "Mg1 V2 O6\n1.0\n1.767408 4.718755 0.000000\n-1.767408 4.718755 0.000000\n0.000000 2.533368 6.342427\nMg V O\n1 2 6\ndirect\n0.000000 0.000000 0.500000 Mg\n0.805636 0.805636 0.156260 V\n0.194364 0.194364 0.843740 V\n0.961183 0.961183 0.224245 O\n0.650954 0.650954 0.386629 O\n0.693902 0.693902 0.934460 O\n0.306098 0.306098 0.065540 O\n0.349046 0.349046 0.613371 O\n0.038817 0.038817 0.775755 O\n",
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{
"id": "mp-28392",
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"structure_string": "Sr20 Al8 Sb24\n1.0\n10.411289 0.000000 0.000000\n0.000000 12.195255 0.000000\n0.000000 0.000000 13.655213\nSr Al Sb\n20 8 24\ndirect\n0.980046 0.831570 0.465564 Sr\n0.250000 0.160834 0.813289 Sr\n0.480046 0.668430 0.965564 Sr\n0.519954 0.331570 0.034436 Sr\n0.474255 0.581039 0.262492 Sr\n0.525745 0.918961 0.762492 Sr\n0.750000 0.339166 0.313289 Sr\n0.480046 0.168430 0.534436 Sr\n0.025745 0.081039 0.237508 Sr\n0.025745 0.581039 0.262492 Sr\n0.525745 0.418961 0.737508 Sr\n0.750000 0.839166 0.186711 Sr\n0.980046 0.331570 0.034436 Sr\n0.519954 0.831570 0.465564 Sr\n0.019954 0.668430 0.965564 Sr\n0.474255 0.081039 0.237508 Sr\n0.974255 0.418961 0.737508 Sr\n0.974255 0.918961 0.762492 Sr\n0.250000 0.660834 0.686711 Sr\n0.019954 0.168430 0.534436 Sr\n0.750000 0.579789 0.565812 Al\n0.250000 0.420211 0.434188 Al\n0.250000 0.810505 0.299070 Al\n0.750000 0.189495 0.700930 Al\n0.250000 0.920211 0.065812 Al\n0.750000 0.689495 0.799070 Al\n0.750000 0.079789 0.934188 Al\n0.250000 0.310505 0.200930 Al\n0.750000 0.643547 0.377500 Sb\n0.056766 0.826922 0.169189 Sb\n0.943234 0.673078 0.669189 Sb\n0.250000 0.954002 0.623814 Sb\n0.056766 0.326922 0.330811 Sb\n0.250000 0.649571 0.437212 Sb\n0.443234 0.326922 0.330811 Sb\n0.556766 0.173078 0.830811 Sb\n0.250000 0.498721 0.088511 Sb\n0.750000 0.350429 0.562788 Sb\n0.250000 0.149571 0.062788 Sb\n0.250000 0.454002 0.876186 Sb\n0.556766 0.673078 0.669189 Sb\n0.250000 0.356453 0.622500 Sb\n0.750000 0.143547 0.122500 Sb\n0.943234 0.173078 0.830811 Sb\n0.750000 0.001279 0.588511 Sb\n0.750000 0.045998 0.376186 Sb\n0.750000 0.545998 0.123814 Sb\n0.750000 0.501279 0.911489 Sb\n0.250000 0.998721 0.411489 Sb\n0.750000 0.850429 0.937212 Sb\n0.443234 0.826922 0.169189 Sb\n0.250000 0.856453 0.877500 Sb\n",
"nsites": 52,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Sb-Sr",
"density": 4.683902121945388,
"density_atomic": 0.029992279670030153,
"volume": 1733.7795116641669,
"volume_molar": 20.07896974239553,
"formula_full": "Sr20 Al8 Sb24",
"formula_reduced": "Sr5(AlSb3)2",
"formula_anonymous": "A2B5C6",
"energy": -209.12907874,
"energy_per_atom": -4.0217130526923075,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.287000Z",
"spacegroup": 62
},
{
"id": "mp-1382",
"created_at": "2022-09-04T14:41:20.525824Z",
"structure_string": "Ce6 S8\n1.0\n-4.268544 4.268544 4.268544\n4.268544 -4.268544 4.268544\n4.268544 4.268544 -4.268544\nCe S\n6 8\ndirect\n0.875000 0.250000 0.125000 Ce\n0.125000 0.875000 0.250000 Ce\n0.375000 0.625000 0.750000 Ce\n0.250000 0.125000 0.875000 Ce\n0.750000 0.375000 0.625000 Ce\n0.625000 0.750000 0.375000 Ce\n0.500000 0.000000 0.651052 S\n0.151052 0.500000 0.000000 S\n0.348948 0.348948 0.348948 S\n0.000000 0.151052 0.500000 S\n0.848948 0.848948 0.848948 S\n0.000000 0.651052 0.500000 S\n0.500000 0.000000 0.151052 S\n0.651052 0.500000 0.000000 S\n",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "Ce-S",
"density": 5.856551285557388,
"density_atomic": 0.04500168308770856,
"volume": 311.0994753843742,
"volume_molar": 13.382034508048978,
"formula_full": "Ce6 S8",
"formula_reduced": "Ce3S4",
"formula_anonymous": "A3B4",
"energy": -101.04629237,
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"energy_uncorrected": -97.02229237,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:18.900000Z",
"spacegroup": 220
},
{
"id": "mp-559300",
"created_at": "2022-09-04T14:41:20.538549Z",
"structure_string": "K8 Li8 P16 O48\n1.0\n5.617074 0.000000 0.000000\n0.000000 13.990334 0.000000\n0.000000 4.948243 14.887142\nK Li P O\n8 8 16 48\ndirect\n0.675168 0.624948 0.632652 K\n0.824832 0.624948 0.132652 K\n0.332799 0.123986 0.640220 K\n0.324832 0.375052 0.367348 K\n0.832799 0.876014 0.859780 K\n0.667201 0.876014 0.359780 K\n0.175168 0.375052 0.867348 K\n0.167201 0.123986 0.140220 K\n0.304861 0.069809 0.889865 Li\n0.316178 0.427069 0.137244 Li\n0.816178 0.572931 0.362756 Li\n0.183822 0.427069 0.637244 Li\n0.195139 0.069809 0.389865 Li\n0.683822 0.572931 0.862756 Li\n0.804861 0.930191 0.610135 Li\n0.695139 0.930191 0.110135 Li\n0.150759 0.641963 0.485016 P\n0.316475 0.645673 0.307015 P\n0.816475 0.354327 0.192985 P\n0.668006 0.160395 0.979536 P\n0.691513 0.144111 0.307271 P\n0.191513 0.855889 0.192729 P\n0.831994 0.160395 0.479536 P\n0.331994 0.839605 0.020464 P\n0.168006 0.839605 0.520464 P\n0.183525 0.645673 0.807014 P\n0.683525 0.354327 0.692986 P\n0.650759 0.358037 0.014984 P\n0.308487 0.855889 0.692729 P\n0.808487 0.144111 0.807271 P\n0.849241 0.358037 0.514984 P\n0.349241 0.641963 0.985016 P\n0.219510 0.934482 0.961995 O\n0.557599 0.624184 0.277122 O\n0.754343 0.246664 0.021563 O\n0.337330 0.617093 0.415984 O\n0.222231 0.766711 0.781529 O\n0.940517 0.884429 0.206344 O\n0.904418 0.834000 0.538687 O\n0.600285 0.403809 0.215995 O\n0.595582 0.834000 0.038687 O\n0.057599 0.375816 0.222878 O\n0.883675 0.065299 0.327122 O\n0.598443 0.650662 0.948537 O\n0.662670 0.382907 0.584016 O\n0.399715 0.596191 0.784005 O\n0.059483 0.115571 0.793656 O\n0.254343 0.753336 0.478437 O\n0.204533 0.571928 0.576933 O\n0.795467 0.428072 0.423067 O\n0.245657 0.753336 0.978437 O\n0.442401 0.375816 0.722878 O\n0.899715 0.403809 0.715995 O\n0.116325 0.934701 0.672878 O\n0.616325 0.065299 0.827122 O\n0.688731 0.200934 0.383506 O\n0.162670 0.617093 0.915984 O\n0.901557 0.650662 0.448537 O\n0.311269 0.799066 0.616494 O\n0.188731 0.799066 0.116494 O\n0.440517 0.115571 0.293656 O\n0.722231 0.233289 0.718471 O\n0.719510 0.065518 0.538005 O\n0.280490 0.934482 0.461995 O\n0.401557 0.349338 0.051463 O\n0.383675 0.934701 0.172878 O\n0.837330 0.382907 0.084016 O\n0.100285 0.596191 0.284005 O\n0.295467 0.571928 0.076933 O\n0.942401 0.624184 0.777122 O\n0.404418 0.166000 0.961313 O\n0.745657 0.246664 0.521563 O\n0.098443 0.349338 0.551463 O\n0.277769 0.766711 0.281529 O\n0.095582 0.166000 0.461313 O\n0.811269 0.200934 0.883506 O\n0.704533 0.428072 0.923067 O\n0.559483 0.884429 0.706344 O\n0.780490 0.065518 0.038005 O\n0.777769 0.233289 0.218471 O\n",
"nsites": 80,
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"elements": [
"K",
"Li",
"P",
"O"
],
"chemical_system": "K-Li-O-P",
"density": 2.316242238448642,
"density_atomic": 0.06838178417562217,
"volume": 1169.9022037000268,
"volume_molar": 8.806644682644691,
"formula_full": "K8 Li8 P16 O48",
"formula_reduced": "KLi(PO3)2",
"formula_anonymous": "ABC2D6",
"energy": -564.42153532,
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"updated_at": "2021-11-28T01:35:20.480000Z",
"spacegroup": 14
},
{
"id": "mp-1200348",
"created_at": "2022-09-04T14:41:20.544747Z",
"structure_string": "Pr6 Co8 Sn26\n1.0\n9.665639 0.000000 0.000000\n0.000000 9.665639 0.000000\n0.000000 0.000000 9.665639\nPr Co Sn\n6 8 26\ndirect\n0.000000 0.500000 0.750000 Pr\n0.500000 0.250000 0.000000 Pr\n0.750000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.500000 0.750000 0.000000 Pr\n0.250000 0.000000 0.500000 Pr\n0.750000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.250000 0.750000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.801623 0.342732 0.500000 Sn\n0.657268 0.500000 0.801623 Sn\n0.500000 0.198377 0.657268 Sn\n0.198377 0.657268 0.500000 Sn\n0.342732 0.500000 0.198377 Sn\n0.500000 0.801623 0.342732 Sn\n0.801623 0.657268 0.500000 Sn\n0.657268 0.500000 0.198377 Sn\n0.198377 0.342732 0.500000 Sn\n0.342732 0.500000 0.801623 Sn\n0.500000 0.801623 0.657268 Sn\n0.500000 0.198377 0.342732 Sn\n0.301623 0.000000 0.842732 Sn\n0.157268 0.301623 0.000000 Sn\n0.000000 0.157268 0.698377 Sn\n0.698377 0.000000 0.157268 Sn\n0.842732 0.698377 0.000000 Sn\n0.000000 0.842732 0.301623 Sn\n0.301623 0.000000 0.157268 Sn\n0.157268 0.698377 0.000000 Sn\n0.698377 0.000000 0.842732 Sn\n0.842732 0.301623 0.000000 Sn\n0.000000 0.157268 0.301623 Sn\n0.000000 0.842732 0.698377 Sn\n",
"nsites": 40,
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"elements": [
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"Co",
"Sn"
],
"chemical_system": "Co-Pr-Sn",
"density": 8.097346213259984,
"density_atomic": 0.04429638438502862,
"volume": 903.0082376998535,
"volume_molar": 13.595106787170138,
"formula_full": "Pr6 Co8 Sn26",
"formula_reduced": "Pr3Co4Sn13",
"formula_anonymous": "A3B4C13",
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"updated_at": "2021-11-28T01:35:10.859000Z",
"spacegroup": 223
},
{
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{
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],
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"density": 11.053206166825156,
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"formula_full": "Nd4 Ge4 Ir4",
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},
{
"id": "mp-1079474",
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"structure_string": "Er2 Sn6\n1.0\n2.204368 -11.038551 0.000000\n2.204368 11.038551 0.000000\n0.000000 0.000000 4.448885\nEr Sn\n2 6\ndirect\n0.518347 0.481653 0.500000 Er\n0.785683 0.214317 0.000000 Er\n0.901130 0.098870 0.500000 Sn\n0.272746 0.727254 0.500000 Sn\n0.136421 0.863579 0.500000 Sn\n0.023601 0.976399 0.000000 Sn\n0.636842 0.363158 0.000000 Sn\n0.399230 0.600770 0.000000 Sn\n",
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],
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"formula_full": "Er2 Sn6",
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]
}