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{
"id": "mp-695964",
"created_at": "2022-09-04T14:43:01.906887Z",
"structure_string": "Na4 Fe8 H12 S8 O32\n1.0\n-2.501847 6.947855 -2.988522\n6.045501 6.966899 6.831362\n8.573192 -0.014800 -3.078021\nNa Fe H S O\n4 8 12 8 32\ndirect\n0.610289 0.214429 0.872889 Na\n0.112729 0.712264 0.373563 Na\n0.888866 0.287301 0.627940 Na\n0.387909 0.787443 0.125183 Na\n0.248867 0.749962 0.748854 Fe\n0.000987 0.999812 0.500015 Fe\n0.499039 0.499423 0.999921 Fe\n0.750189 0.250154 0.250213 Fe\n0.420503 0.407500 0.405460 Fe\n0.919914 0.906824 0.904166 Fe\n0.079860 0.093056 0.095736 Fe\n0.581602 0.595940 0.595539 Fe\n0.411861 0.304910 0.191280 H\n0.912100 0.803498 0.691223 H\n0.089507 0.194643 0.309824 H\n0.585793 0.696487 0.808948 H\n0.091757 0.347173 0.383914 H\n0.591452 0.848036 0.884215 H\n0.408090 0.152826 0.115484 H\n0.908869 0.651068 0.615014 H\n0.213381 0.222605 0.508338 H\n0.713117 0.722782 0.007747 H\n0.286957 0.278090 0.991292 H\n0.786780 0.777099 0.491506 H\n0.229930 0.468178 0.685922 S\n0.731304 0.968210 0.187267 S\n0.268850 0.031830 0.813807 S\n0.769685 0.531922 0.313855 S\n0.873513 0.377755 0.919446 S\n0.372531 0.878314 0.416201 S\n0.628687 0.120964 0.582323 S\n0.127799 0.620518 0.082756 S\n0.327612 0.412459 0.860672 O\n0.830046 0.911904 0.361679 O\n0.169853 0.087961 0.639644 O\n0.669711 0.587823 0.140074 O\n0.854811 0.395053 0.340383 O\n0.356393 0.895283 0.840039 O\n0.645716 0.105059 0.160951 O\n0.141710 0.604736 0.659228 O\n0.376523 0.482936 0.592476 O\n0.877224 0.981574 0.092629 O\n0.123189 0.017013 0.908783 O\n0.624762 0.518349 0.410541 O\n0.710887 0.366780 0.997645 O\n0.211797 0.865888 0.496555 O\n0.789611 0.134511 0.502970 O\n0.288207 0.633544 0.002468 O\n0.577252 0.253857 0.592544 O\n0.076606 0.753814 0.091636 O\n0.920612 0.244374 0.908851 O\n0.419113 0.746289 0.402971 O\n0.707925 0.045863 0.755385 O\n0.207248 0.546154 0.255981 O\n0.797537 0.454046 0.747091 O\n0.294097 0.956298 0.244196 O\n0.497976 0.353412 0.217359 O\n0.998892 0.851466 0.717065 O\n0.002271 0.146902 0.283873 O\n0.500803 0.647662 0.780810 O\n0.209908 0.294209 0.413553 O\n0.708612 0.793773 0.911900 O\n0.290305 0.206235 0.085875 O\n0.790075 0.703754 0.584337 O\n",
"nsites": 64,
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"S",
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],
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"density_atomic": 0.08329387145357392,
"volume": 768.3638529837351,
"volume_molar": 7.229992621193748,
"formula_full": "Na4 Fe8 H12 S8 O32",
"formula_reduced": "NaFe2H3(SO4)2",
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"band_gap": 1.5629000000000002,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.935000Z",
"spacegroup": 2
},
{
"id": "mp-1219314",
"created_at": "2022-09-04T14:43:01.933686Z",
"structure_string": "Sm2 Fe5 Co12 C1\n1.0\n-4.276890 2.481139 4.085299\n0.000000 -4.903200 4.050066\n4.276890 2.481139 4.085299\nSm Fe Co C\n2 5 12 1\ndirect\n0.657457 0.641991 0.657457 Sm\n0.342543 0.358009 0.342543 Sm\n0.904180 0.902736 0.904180 Fe\n0.095820 0.097264 0.095820 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.346471 0.855636 0.346471 Co\n0.854376 0.347903 0.341379 Co\n0.341379 0.347903 0.854376 Co\n0.653529 0.144364 0.653529 Co\n0.145624 0.652097 0.658621 Co\n0.658621 0.652097 0.145624 Co\n0.717640 0.000000 0.282360 Co\n0.999832 0.282696 0.717961 Co\n0.282039 0.717304 0.000168 Co\n0.000168 0.717304 0.282039 Co\n0.717961 0.282696 0.999832 Co\n0.282360 0.000000 0.717640 Co\n0.500000 0.000000 0.500000 C\n",
"nsites": 20,
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"elements": [
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"Fe",
"Co",
"C"
],
"chemical_system": "C-Co-Fe-Sm",
"density": 8.384487315376441,
"density_atomic": 0.07773144873733463,
"volume": 257.296117914678,
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"formula_full": "Sm2 Fe5 Co12 C1",
"formula_reduced": "Sm2Fe5Co12C",
"formula_anonymous": "AB2C5D12",
"energy": -147.43095584,
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"updated_at": "2021-11-28T01:36:00.524000Z",
"spacegroup": 12
},
{
"id": "mp-1183304",
"created_at": "2022-09-04T14:43:01.933707Z",
"structure_string": "Ba3 Na1\n1.0\n6.208122 0.000000 0.000000\n0.000000 6.208122 0.000000\n0.000000 0.000000 6.208122\nBa Na\n3 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
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"elements": [
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"density": 3.01875898886516,
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"volume": 239.26585655982547,
"volume_molar": 36.02231668163096,
"formula_full": "Ba3 Na1",
"formula_reduced": "Ba3Na",
"formula_anonymous": "AB3",
"energy": -6.90147464,
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"energy_uncorrected": -6.90147464,
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"updated_at": "2021-11-28T01:36:00.782000Z",
"spacegroup": 221
},
{
"id": "mp-1048875",
"created_at": "2022-09-04T14:43:01.979005Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n5.255071 -3.046115 0.000000\n5.255071 3.046115 0.000000\n3.489384 0.000000 4.971800\nMn Zn O\n4 2 8\ndirect\n0.755183 0.755183 0.755183 Mn\n0.875157 0.375059 0.375059 Mn\n0.375059 0.375059 0.875157 Mn\n0.375059 0.875157 0.375059 Mn\n0.994435 0.994435 0.994435 Zn\n0.374553 0.374553 0.374553 Zn\n0.620712 0.169647 0.620712 O\n0.620712 0.620712 0.169647 O\n0.169647 0.620712 0.620712 O\n0.619399 0.619399 0.619399 O\n0.128529 0.128529 0.128529 O\n0.585108 0.128222 0.128222 O\n0.128222 0.128222 0.585108 O\n0.128222 0.585108 0.128222 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.992543373171934,
"density_atomic": 0.0879547921658089,
"volume": 159.1726801378571,
"volume_molar": 6.846859178118798,
"formula_full": "Mn4 Zn2 O8",
"formula_reduced": "Mn2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -105.5772269,
"energy_per_atom": -7.541230492857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:02.852000Z",
"spacegroup": 160
},
{
"id": "mp-1197219",
"created_at": "2022-09-04T14:43:01.934937Z",
"structure_string": "K4 Dy4 P8 H16 O36\n1.0\n-7.777189 0.000000 0.556934\n0.134491 0.000000 -10.366682\n0.000000 -10.733538 0.000000\nK Dy P H O\n4 4 8 16 36\ndirect\n0.744888 0.816553 0.188673 K\n0.255112 0.183447 0.811327 K\n0.255112 0.683447 0.688673 K\n0.744888 0.316553 0.311327 K\n0.750011 0.664372 0.624609 Dy\n0.249989 0.335628 0.375391 Dy\n0.249989 0.835628 0.124609 Dy\n0.750011 0.164372 0.875391 Dy\n0.959299 0.873554 0.854765 P\n0.040701 0.126446 0.145235 P\n0.040701 0.626446 0.354765 P\n0.959299 0.373554 0.645235 P\n0.591092 0.834747 0.885530 P\n0.408908 0.165253 0.114470 P\n0.408908 0.665253 0.385530 P\n0.591092 0.334747 0.614470 P\n0.825736 0.953793 0.624420 H\n0.174264 0.046207 0.375580 H\n0.174264 0.546207 0.124420 H\n0.825736 0.453793 0.875580 H\n0.442543 0.965181 0.705189 H\n0.557457 0.034819 0.294811 H\n0.557457 0.534819 0.205189 H\n0.442543 0.465181 0.794811 H\n0.264584 0.985183 0.638312 H\n0.735416 0.014817 0.361688 H\n0.735416 0.514817 0.138312 H\n0.264584 0.485183 0.861688 H\n0.662331 0.927953 0.538371 H\n0.337669 0.072047 0.461629 H\n0.337669 0.572047 0.038371 H\n0.662331 0.427953 0.961629 H\n0.576366 0.733791 0.781299 O\n0.423634 0.266209 0.218701 O\n0.423634 0.766209 0.281299 O\n0.576366 0.233791 0.718701 O\n0.954489 0.775954 0.747528 O\n0.045511 0.224046 0.252472 O\n0.045511 0.724046 0.247528 O\n0.954489 0.275954 0.752472 O\n0.942627 0.511810 0.692795 O\n0.057373 0.488190 0.307205 O\n0.057373 0.988190 0.192795 O\n0.942627 0.011810 0.807205 O\n0.890212 0.638532 0.442897 O\n0.109788 0.361468 0.557103 O\n0.109788 0.861468 0.942897 O\n0.890212 0.138532 0.057103 O\n0.787961 0.834360 0.940897 O\n0.212039 0.165640 0.059103 O\n0.212039 0.665640 0.440897 O\n0.787961 0.334360 0.559103 O\n0.772159 0.894941 0.561652 O\n0.227841 0.105059 0.438348 O\n0.227841 0.605059 0.061652 O\n0.772159 0.394941 0.938348 O\n0.370589 0.942658 0.630419 O\n0.629411 0.057342 0.369581 O\n0.629411 0.557342 0.130419 O\n0.370589 0.442658 0.869581 O\n0.522252 0.699300 0.497450 O\n0.477748 0.300700 0.502550 O\n0.477748 0.800700 0.997450 O\n0.522252 0.199300 0.002550 O\n0.575743 0.973486 0.836862 O\n0.424257 0.026514 0.163138 O\n0.424257 0.526514 0.336862 O\n0.575743 0.473486 0.663138 O\n",
"nsites": 68,
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"elements": [
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"Dy",
"P",
"H",
"O"
],
"chemical_system": "Dy-H-K-O-P",
"density": 3.1619386608904003,
"density_atomic": 0.07865154338227114,
"volume": 864.5729896169831,
"volume_molar": 7.656735648187486,
"formula_full": "K4 Dy4 P8 H16 O36",
"formula_reduced": "KDyP2H4O9",
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"energy": -464.81677944,
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"updated_at": "2021-11-28T01:35:59.251000Z",
"spacegroup": 14
},
{
"id": "mp-1226232",
"created_at": "2022-09-04T14:43:02.051850Z",
"structure_string": "Cr1 Ni1\n1.0\n4.209575 -1.244493 0.000000\n4.209575 1.244493 0.000000\n3.841661 0.000000 2.123894\nCr Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ni\n",
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"elements": [
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"volume": 22.253254941014262,
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"formula_full": "Cr1 Ni1",
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"formula_anonymous": "AB",
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},
{
"id": "mp-759075",
"created_at": "2022-09-04T14:43:02.071585Z",
"structure_string": "Li9 Fe4 Si4 O20\n1.0\n5.012982 0.000000 0.000000\n-0.035349 5.617697 0.000000\n-0.006154 -0.081279 16.183631\nLi Fe Si O\n9 4 4 20\ndirect\n0.993762 0.338216 0.401456 Li\n0.998153 0.834203 0.091139 Li\n0.001145 0.828653 0.699135 Li\n0.997260 0.341269 0.997855 Li\n0.498468 0.662889 0.597082 Li\n0.502428 0.169281 0.908035 Li\n0.510083 0.175003 0.303851 Li\n0.497322 0.661345 0.002667 Li\n0.501753 0.164343 0.493854 Li\n0.000585 0.831437 0.297600 Fe\n0.007477 0.333003 0.198416 Fe\n0.502563 0.666663 0.800785 Fe\n0.504038 0.163851 0.699286 Fe\n0.004908 0.832189 0.903696 Si\n0.008502 0.328881 0.599843 Si\n0.499682 0.662055 0.401354 Si\n0.507606 0.169579 0.096595 Si\n0.058359 0.663552 0.198813 O\n0.107047 0.157706 0.293763 O\n0.121228 0.594789 0.619474 O\n0.110404 0.105219 0.919171 O\n0.102929 0.676911 0.983087 O\n0.116184 0.246565 0.508990 O\n0.132806 0.739345 0.814897 O\n0.133016 0.147728 0.670190 O\n0.174138 0.655767 0.380967 O\n0.175558 0.183779 0.104961 O\n0.556032 0.336724 0.797643 O\n0.608055 0.838785 0.705251 O\n0.609150 0.390487 0.398528 O\n0.608890 0.896409 0.081614 O\n0.531055 0.806515 0.489558 O\n0.605802 0.325887 0.017285 O\n0.637014 0.837624 0.330184 O\n0.634615 0.263678 0.185861 O\n0.673213 0.817863 0.894643 O\n0.676531 0.313296 0.605781 O\n",
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"density": 2.616684582199922,
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"volume": 455.75393168293067,
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"formula_full": "Li9 Fe4 Si4 O20",
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{
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{
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{
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{
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