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{
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{
"id": "mp-601616",
"created_at": "2022-09-04T14:39:16.350950Z",
"structure_string": "Mn10 H16 S2 O24\n1.0\n7.338673 0.152667 -2.277088\n-1.467295 8.570285 -1.470894\n-0.527442 -0.267132 9.373356\nMn H S O\n10 16 2 24\ndirect\n0.051390 0.246848 0.631051 Mn\n0.701452 0.936750 0.773866 Mn\n0.004594 0.403517 0.309538 Mn\n0.007275 0.665035 0.028632 Mn\n0.313788 0.956073 0.882484 Mn\n0.948610 0.753152 0.368949 Mn\n0.992725 0.334965 0.971368 Mn\n0.298548 0.063250 0.226134 Mn\n0.686212 0.043927 0.117516 Mn\n0.995406 0.596483 0.690462 Mn\n0.362428 0.069119 0.784901 H\n0.703954 0.641822 0.763945 H\n0.402931 0.579215 0.937954 H\n0.715358 0.242195 0.343535 H\n0.530790 0.359594 0.072360 H\n0.284642 0.757805 0.656465 H\n0.062826 0.905426 0.967920 H\n0.469210 0.640406 0.927640 H\n0.786846 0.850160 0.392465 H\n0.213154 0.149839 0.607535 H\n0.937174 0.094574 0.032080 H\n0.597069 0.420785 0.062046 H\n0.296046 0.358178 0.236055 H\n0.637572 0.930881 0.215099 H\n0.285960 0.428827 0.600356 H\n0.714040 0.571173 0.399644 H\n0.387948 0.731811 0.406955 S\n0.612052 0.268189 0.593045 S\n0.554385 0.898670 0.921695 O\n0.059739 0.028094 0.824787 O\n0.167642 0.854497 0.021210 O\n0.184598 0.789497 0.692351 O\n0.940261 0.971906 0.175213 O\n0.821501 0.716430 0.801316 O\n0.914741 0.806560 0.168877 O\n0.815402 0.210503 0.307649 O\n0.380976 0.875525 0.347579 O\n0.852614 0.578586 0.436234 O\n0.445615 0.101330 0.078305 O\n0.486387 0.770626 0.580379 O\n0.815407 0.339774 0.623267 O\n0.147386 0.421414 0.563766 O\n0.917050 0.490724 0.096843 O\n0.619024 0.124475 0.652421 O\n0.466209 0.612233 0.330037 O\n0.184593 0.660226 0.376733 O\n0.082950 0.509276 0.903157 O\n0.178499 0.283570 0.198684 O\n0.085259 0.193440 0.831123 O\n0.533791 0.387767 0.669963 O\n0.513613 0.229374 0.419621 O\n0.832358 0.145503 0.978790 O\n",
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"elements": [
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"H",
"S",
"O"
],
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"density": 2.913647763366756,
"density_atomic": 0.09001498200185108,
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"volume_molar": 6.690153823367048,
"formula_full": "Mn10 H16 S2 O24",
"formula_reduced": "Mn5H8SO12",
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"energy": -339.588235,
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"spacegroup": 2
},
{
"id": "mp-1196931",
"created_at": "2022-09-04T14:39:13.377455Z",
"structure_string": "Rb8 Bi4 P4 W4 O32\n1.0\n-3.591726 6.341181 10.424149\n3.591726 -6.341181 10.424149\n3.591726 6.341181 -10.424149\nRb Bi P W O\n8 4 4 4 32\ndirect\n0.239342 0.623738 0.547964 Rb\n0.260658 0.808622 0.384396 Rb\n0.924226 0.876262 0.115604 Rb\n0.575774 0.691378 0.952036 Rb\n0.760658 0.376262 0.452036 Rb\n0.739342 0.191378 0.615604 Rb\n0.075774 0.123738 0.884396 Rb\n0.424226 0.308622 0.047964 Rb\n0.165918 0.750000 0.915918 Bi\n0.334082 0.250000 0.584082 Bi\n0.834082 0.250000 0.084082 Bi\n0.665918 0.750000 0.415918 Bi\n0.926737 0.750000 0.676737 P\n0.573263 0.250000 0.823263 P\n0.073263 0.250000 0.323263 P\n0.426737 0.750000 0.176737 P\n0.087190 0.337190 0.750000 W\n0.412810 0.162810 0.250000 W\n0.912810 0.662810 0.250000 W\n0.587190 0.837190 0.750000 W\n0.942112 0.715820 0.775421 O\n0.557888 0.333309 0.773708 O\n0.059601 0.784180 0.726292 O\n0.440399 0.166691 0.724579 O\n0.057888 0.284180 0.224579 O\n0.442112 0.666691 0.226292 O\n0.940399 0.215820 0.273708 O\n0.559601 0.833309 0.275421 O\n0.100763 0.588751 0.916955 O\n0.399237 0.316192 0.487988 O\n0.328204 0.911249 0.012012 O\n0.171796 0.183808 0.583045 O\n0.899237 0.411249 0.083045 O\n0.600763 0.683808 0.512012 O\n0.671796 0.088751 0.987988 O\n0.828204 0.816192 0.416955 O\n0.359981 0.591604 0.932002 O\n0.140019 0.072022 0.231624 O\n0.340398 0.908396 0.268376 O\n0.159602 0.427978 0.567998 O\n0.640019 0.408396 0.067998 O\n0.859981 0.927978 0.768376 O\n0.659602 0.091604 0.731624 O\n0.840398 0.572022 0.432002 O\n0.926628 0.222903 0.574206 O\n0.573372 0.147577 0.296274 O\n0.351303 0.277097 0.203726 O\n0.148697 0.352423 0.925794 O\n0.073372 0.777097 0.425794 O\n0.426628 0.852423 0.703726 O\n0.648697 0.722903 0.796274 O\n0.851303 0.647577 0.074206 O\n",
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"elements": [
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],
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"density": 5.054849082392915,
"density_atomic": 0.05475570735416324,
"volume": 949.6726919015189,
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"formula_full": "Rb8 Bi4 P4 W4 O32",
"formula_reduced": "Rb2BiPWO8",
"formula_anonymous": "ABCD2E8",
"energy": -377.59943281,
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"spacegroup": 73
},
{
"id": "mp-775949",
"created_at": "2022-09-04T14:39:12.898681Z",
"structure_string": "Li16 Ni4 B8 O24\n1.0\n-0.000003 -0.000008 6.499480\n9.363877 0.000052 -0.000008\n0.000045 7.879303 -3.249810\nLi Ni B O\n16 4 8 24\ndirect\n0.334004 0.059313 0.168186 Li\n0.834063 0.059334 0.168220 Li\n0.334103 0.440676 0.668502 Li\n0.834246 0.440684 0.668445 Li\n0.165912 0.559317 0.331882 Li\n0.666054 0.559331 0.331827 Li\n0.665865 0.940695 0.831601 Li\n0.165812 0.940679 0.831568 Li\n0.000393 0.209574 0.000612 Li\n0.500264 0.209575 0.000604 Li\n0.500328 0.290601 0.500742 Li\n0.000425 0.290511 0.500730 Li\n0.499723 0.709530 0.499405 Li\n0.999635 0.709623 0.499399 Li\n0.499678 0.790553 0.999275 Li\n0.999557 0.790548 0.999254 Li\n0.749939 0.000198 0.499458 Ni\n0.750255 0.499739 0.000199 Ni\n0.249888 0.999700 0.499842 Ni\n0.250371 0.500565 0.000499 Ni\n0.631797 0.195707 0.763709 B\n0.131801 0.195660 0.763667 B\n0.131823 0.304238 0.263723 B\n0.631829 0.304248 0.263755 B\n0.368130 0.695709 0.736320 B\n0.868142 0.695725 0.736349 B\n0.368072 0.804249 0.236197 B\n0.868069 0.804294 0.236231 B\n0.557146 0.108690 0.614443 O\n0.057159 0.108567 0.614419 O\n0.057266 0.391356 0.114513 O\n0.557258 0.391325 0.114561 O\n0.442792 0.608679 0.885572 O\n0.942782 0.608654 0.885596 O\n0.442679 0.891257 0.385464 O\n0.942664 0.891373 0.385461 O\n0.124293 0.156603 0.248723 O\n0.624308 0.156589 0.248797 O\n0.624308 0.343411 0.748791 O\n0.124243 0.343302 0.748603 O\n0.375649 0.656515 0.251131 O\n0.875728 0.656638 0.251295 O\n0.375694 0.843384 0.751239 O\n0.875725 0.843350 0.751294 O\n0.709397 0.131566 0.918692 O\n0.209436 0.131515 0.918649 O\n0.209433 0.368399 0.418745 O\n0.709464 0.368404 0.418777 O\n0.290586 0.631528 0.581269 O\n0.790634 0.631544 0.581300 O\n0.290602 0.868367 0.081216 O\n0.790574 0.868409 0.081250 O\n",
"nsites": 52,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Ni-O",
"density": 2.8266933892453157,
"density_atomic": 0.10843798787344358,
"volume": 479.5367474052401,
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"formula_full": "Li16 Ni4 B8 O24",
"formula_reduced": "Li4Ni(BO3)2",
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"energy": -348.94459761,
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"spacegroup": 58
},
{
"id": "mp-1204116",
"created_at": "2022-09-04T14:39:08.885672Z",
"structure_string": "Sr4 Ag8 C16 N16 O8\n1.0\n0.000000 -7.156535 0.000000\n-8.275692 0.000000 0.000000\n0.000000 0.000000 -18.500769\nSr Ag C N O\n4 8 16 16 8\ndirect\n0.733422 0.353362 0.250000 Sr\n0.266578 0.646638 0.750000 Sr\n0.766578 0.353362 0.750000 Sr\n0.233422 0.646638 0.250000 Sr\n0.500000 0.000000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.750000 0.611895 0.500000 Ag\n0.250000 0.388105 0.000000 Ag\n0.250000 0.388105 0.500000 Ag\n0.750000 0.611895 0.000000 Ag\n0.109201 0.898072 0.908780 C\n0.890799 0.101928 0.408780 C\n0.390799 0.898072 0.091220 C\n0.609201 0.101928 0.591220 C\n0.890799 0.101928 0.091220 C\n0.109201 0.898072 0.591220 C\n0.609201 0.101928 0.908780 C\n0.390799 0.898072 0.408780 C\n0.121277 0.400843 0.900521 C\n0.878723 0.599157 0.400521 C\n0.378723 0.400843 0.099479 C\n0.621277 0.599157 0.599479 C\n0.878723 0.599157 0.099479 C\n0.121277 0.400843 0.599479 C\n0.621277 0.599157 0.900521 C\n0.378723 0.400843 0.400521 C\n0.169839 0.835046 0.857213 N\n0.830161 0.164954 0.357213 N\n0.330161 0.835046 0.142787 N\n0.669839 0.164954 0.642787 N\n0.830161 0.164954 0.142787 N\n0.169839 0.835046 0.642787 N\n0.669839 0.164954 0.857213 N\n0.330161 0.835046 0.357213 N\n0.051857 0.418791 0.843663 N\n0.948143 0.581209 0.343663 N\n0.448143 0.418791 0.156337 N\n0.551857 0.581209 0.656337 N\n0.948143 0.581209 0.156337 N\n0.051857 0.418791 0.656337 N\n0.551857 0.581209 0.843663 N\n0.448143 0.418791 0.343663 N\n0.600117 0.659834 0.250000 O\n0.399883 0.340166 0.750000 O\n0.899883 0.659834 0.750000 O\n0.100117 0.340166 0.250000 O\n0.486013 0.109222 0.250000 O\n0.513987 0.890778 0.750000 O\n0.013987 0.109222 0.750000 O\n0.986013 0.890778 0.250000 O\n",
"nsites": 52,
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],
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"density_atomic": 0.047457673536244305,
"volume": 1095.7132140134647,
"volume_molar": 12.689498475732863,
"formula_full": "Sr4 Ag8 C16 N16 O8",
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"energy": -338.44577655,
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"updated_at": "2021-11-28T01:34:40.541000Z",
"spacegroup": 57
},
{
"id": "mp-1351744",
"created_at": "2022-09-04T14:39:10.530719Z",
"structure_string": "Ca4 Cr8 Cu8 O32\n1.0\n8.677536 0.000000 0.000000\n0.000000 6.648789 0.000000\n0.000000 0.651324 12.323233\nCa Cr Cu O\n4 8 8 32\ndirect\n0.167486 0.128161 0.043485 Ca\n0.832514 0.871839 0.956515 Ca\n0.667486 0.871839 0.456515 Ca\n0.332514 0.128161 0.543485 Ca\n0.461987 0.099619 0.845370 Cr\n0.038013 0.099619 0.345370 Cr\n0.084927 0.606087 0.136364 Cr\n0.961987 0.900381 0.654630 Cr\n0.915073 0.393913 0.863636 Cr\n0.584927 0.393913 0.363636 Cr\n0.415073 0.606087 0.636364 Cr\n0.538013 0.900381 0.154630 Cr\n0.184886 0.761333 0.857116 Cu\n0.049497 0.392032 0.628693 Cu\n0.950503 0.607968 0.371307 Cu\n0.815114 0.238667 0.142884 Cu\n0.315114 0.761333 0.357116 Cu\n0.450503 0.392032 0.128693 Cu\n0.684886 0.238667 0.642884 Cu\n0.549497 0.607968 0.871307 Cu\n0.219806 0.023982 0.381419 O\n0.000944 0.680120 0.599639 O\n0.580634 0.199214 0.461302 O\n0.080634 0.800786 0.038698 O\n0.280194 0.023982 0.881419 O\n0.780194 0.976018 0.618581 O\n0.085806 0.088277 0.613155 O\n0.908804 0.503390 0.135272 O\n0.591196 0.503390 0.635272 O\n0.875761 0.320306 0.736636 O\n0.375761 0.679694 0.763364 O\n0.091196 0.496610 0.864728 O\n0.914194 0.911723 0.386845 O\n0.523159 0.870978 0.290811 O\n0.276342 0.441419 0.601333 O\n0.223658 0.441419 0.101333 O\n0.023159 0.129022 0.209189 O\n0.408804 0.496610 0.364728 O\n0.476841 0.129022 0.709189 O\n0.419366 0.800786 0.538698 O\n0.499056 0.680120 0.099639 O\n0.124239 0.679694 0.263364 O\n0.719806 0.976018 0.118581 O\n0.414194 0.088277 0.113155 O\n0.919366 0.199214 0.961302 O\n0.776342 0.558581 0.898667 O\n0.999056 0.319880 0.400361 O\n0.500944 0.319880 0.900361 O\n0.585806 0.911723 0.886845 O\n0.723658 0.558581 0.398667 O\n0.624239 0.320306 0.236636 O\n0.976841 0.870978 0.790811 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Ca-Cr-Cu-O",
"density": 3.7289764367827076,
"density_atomic": 0.07313743225360703,
"volume": 710.9902330134846,
"volume_molar": 8.23400627344693,
"formula_full": "Ca4 Cr8 Cu8 O32",
"formula_reduced": "CaCr2(CuO4)2",
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"updated_at": "2021-11-28T01:34:28.236000Z",
"spacegroup": 14
},
{
"id": "mp-1197894",
"created_at": "2022-09-04T14:39:11.664034Z",
"structure_string": "Rb8 Bi4 Mo4 P4 O32\n1.0\n-3.590365 6.344975 10.381024\n3.590365 -6.344975 10.381024\n3.590365 6.344975 -10.381024\nRb Bi Mo P O\n8 4 4 4 32\ndirect\n0.240079 0.622537 0.547796 Rb\n0.259921 0.807718 0.382458 Rb\n0.925259 0.877463 0.117542 Rb\n0.574741 0.692282 0.952204 Rb\n0.759921 0.377463 0.452204 Rb\n0.740079 0.192282 0.617542 Rb\n0.074741 0.122537 0.882458 Rb\n0.425259 0.307718 0.047796 Rb\n0.167105 0.750000 0.917105 Bi\n0.332895 0.250000 0.582895 Bi\n0.832895 0.250000 0.082895 Bi\n0.667105 0.750000 0.417105 Bi\n0.086742 0.336742 0.750000 Mo\n0.413258 0.163258 0.250000 Mo\n0.913258 0.663258 0.250000 Mo\n0.586742 0.836742 0.750000 Mo\n0.927229 0.750000 0.677229 P\n0.572771 0.250000 0.822771 P\n0.072771 0.250000 0.322771 P\n0.427229 0.750000 0.177229 P\n0.941741 0.717234 0.777047 O\n0.558259 0.335305 0.775492 O\n0.059813 0.782766 0.724508 O\n0.440187 0.164695 0.722953 O\n0.058259 0.282766 0.222953 O\n0.441741 0.664695 0.224508 O\n0.940187 0.217234 0.275492 O\n0.559813 0.835305 0.277047 O\n0.101896 0.587017 0.917471 O\n0.398104 0.315575 0.485121 O\n0.330454 0.912983 0.014879 O\n0.169546 0.184425 0.582529 O\n0.898104 0.412983 0.082529 O\n0.601896 0.684425 0.514879 O\n0.669546 0.087017 0.985121 O\n0.830454 0.815575 0.417471 O\n0.360384 0.591787 0.931982 O\n0.139616 0.071598 0.231403 O\n0.340196 0.908213 0.268597 O\n0.159804 0.428402 0.568018 O\n0.639616 0.408213 0.068018 O\n0.860384 0.928402 0.768597 O\n0.659804 0.091787 0.731403 O\n0.840196 0.571598 0.431982 O\n0.927571 0.225191 0.577455 O\n0.572429 0.149884 0.297620 O\n0.352264 0.274809 0.202380 O\n0.147736 0.350116 0.922545 O\n0.072429 0.774809 0.422545 O\n0.427571 0.850116 0.702380 O\n0.647736 0.725191 0.797620 O\n0.852264 0.649884 0.077455 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 4.45753108893869,
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"volume": 945.9511364663053,
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"formula_full": "Rb8 Bi4 Mo4 P4 O32",
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"energy_per_atom": -7.821953518461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.00558296,
"band_gap": 4.7612000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.488000Z",
"spacegroup": 73
}
]
}