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{
"id": "mp-24272",
"created_at": "2022-09-04T14:48:12.882708Z",
"structure_string": "Ca1 H20 C4 S4 N2 O12\n1.0\n7.720226 0.000000 0.000000\n3.574282 7.459673 0.000000\n1.971274 2.142421 8.097233\nCa H C S N O\n1 20 4 4 2 12\ndirect\n0.500000 0.000000 0.500000 Ca\n0.796587 0.164935 0.966417 H\n0.990796 0.486117 0.793167 H\n0.009204 0.513883 0.206833 H\n0.203413 0.835065 0.033583 H\n0.835107 0.950541 0.921720 H\n0.164893 0.049459 0.078280 H\n0.608515 0.077112 0.024265 H\n0.192271 0.295743 0.729030 H\n0.807729 0.704257 0.270970 H\n0.144200 0.531118 0.605169 H\n0.855800 0.468882 0.394831 H\n0.200344 0.878481 0.711244 H\n0.588549 0.600532 0.693902 H\n0.338644 0.310158 0.212273 H\n0.661356 0.689842 0.787727 H\n0.391485 0.922888 0.975735 H\n0.063263 0.083308 0.630925 H\n0.799656 0.121519 0.288756 H\n0.936737 0.916692 0.369075 H\n0.411451 0.399468 0.306098 H\n0.730659 0.088349 0.933558 C\n0.137575 0.441559 0.730226 C\n0.862425 0.558441 0.269774 C\n0.269341 0.911651 0.066442 C\n0.644464 0.215295 0.737883 S\n0.355536 0.784705 0.262117 S\n0.283293 0.465195 0.846748 S\n0.716707 0.534805 0.153252 S\n0.497431 0.420368 0.748588 N\n0.502569 0.579632 0.251412 N\n0.191594 0.764335 0.378591 O\n0.549567 0.113317 0.699990 O\n0.367679 0.297216 0.322664 O\n0.281232 0.335694 0.009798 O\n0.718768 0.664306 0.990202 O\n0.208583 0.660292 0.847117 O\n0.791417 0.339708 0.152883 O\n0.632321 0.702784 0.677336 O\n0.808406 0.235665 0.621409 O\n0.800673 0.997848 0.351951 O\n0.199327 0.002152 0.648049 O\n0.450433 0.886683 0.300010 O\n",
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"formula_full": "Ca1 H20 C4 S4 N2 O12",
"formula_reduced": "CaH20C4S4(NO6)2",
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"updated_at": "2021-11-28T01:38:32.006000Z",
"spacegroup": 2
},
{
"id": "mp-642804",
"created_at": "2022-09-04T14:47:59.490609Z",
"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n3.246575 4.593619 0.000000\n-3.246575 4.593619 0.000000\n0.000000 3.883210 6.971347\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.434828 0.434828 0.760090 P\n0.565172 0.565172 0.239910 P\n0.000000 0.000000 0.500000 H\n0.795972 0.795972 0.706197 H\n0.204028 0.204028 0.293803 H\n0.311311 0.311311 0.686592 O\n0.688689 0.688689 0.313408 O\n0.335031 0.734061 0.727783 O\n0.734061 0.335031 0.727783 O\n0.664969 0.265939 0.272217 O\n0.265939 0.664969 0.272217 O\n0.151414 0.151414 0.434437 O\n0.848586 0.848586 0.565563 O\n0.319130 0.319130 0.992700 F\n0.680870 0.680870 0.007300 F\n",
"nsites": 18,
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"elements": [
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"P",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-K-O-P",
"density": 3.171615623769205,
"density_atomic": 0.0865656107619072,
"volume": 207.93476579871617,
"volume_molar": 6.9567357140972375,
"formula_full": "K1 Cu2 P2 H3 O8 F2",
"formula_reduced": "KCu2P2H3(O4F)2",
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"energy": -109.87170033,
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"spacegroup": 12
},
{
"id": "mp-1200936",
"created_at": "2022-09-04T14:48:08.657089Z",
"structure_string": "Er2 Co2 H16 C12 N12 O8\n1.0\n3.653266 -6.370625 0.000000\n3.653266 6.370625 0.000000\n0.000000 0.000000 13.604927\nEr Co H C N O\n2 2 16 12 12 8\ndirect\n0.675332 0.324668 0.750000 Er\n0.324668 0.675332 0.250000 Er\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.448327 0.871277 0.808565 H\n0.871277 0.448327 0.191435 H\n0.448327 0.871277 0.691435 H\n0.871277 0.448327 0.308565 H\n0.551673 0.128723 0.191435 H\n0.128723 0.551673 0.808565 H\n0.551673 0.128723 0.308565 H\n0.128723 0.551673 0.691435 H\n0.313014 0.686986 0.963055 H\n0.686986 0.313014 0.036945 H\n0.313014 0.686986 0.536945 H\n0.686986 0.313014 0.463055 H\n0.415980 0.584020 0.898651 H\n0.584020 0.415980 0.101349 H\n0.415980 0.584020 0.601349 H\n0.584020 0.415980 0.398651 H\n0.868222 0.131778 0.939149 C\n0.131778 0.868222 0.060851 C\n0.868222 0.131778 0.560851 C\n0.131778 0.868222 0.439149 C\n0.228636 0.135611 0.913135 C\n0.135611 0.228636 0.086865 C\n0.228636 0.135611 0.586865 C\n0.135611 0.228636 0.413135 C\n0.771364 0.864389 0.086865 C\n0.864389 0.771364 0.913135 C\n0.771364 0.864389 0.413135 C\n0.864389 0.771364 0.586865 C\n0.786623 0.213377 0.899005 N\n0.213377 0.786623 0.100995 N\n0.786623 0.213377 0.600995 N\n0.213377 0.786623 0.399005 N\n0.374438 0.219619 0.860554 N\n0.219619 0.374438 0.139446 N\n0.374438 0.219619 0.639446 N\n0.219619 0.374438 0.360554 N\n0.625562 0.780381 0.139446 N\n0.780381 0.625562 0.860554 N\n0.625562 0.780381 0.360554 N\n0.780381 0.625562 0.639446 N\n0.510093 0.961702 0.750000 O\n0.961702 0.510093 0.250000 O\n0.489907 0.038298 0.250000 O\n0.038298 0.489907 0.750000 O\n0.339269 0.660731 0.895348 O\n0.660731 0.339269 0.104652 O\n0.339269 0.660731 0.604652 O\n0.660731 0.339269 0.395348 O\n",
"nsites": 52,
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-Co-Er-H-N-O",
"density": 2.382799234125843,
"density_atomic": 0.08211335473588426,
"volume": 633.2709236793067,
"volume_molar": 7.333935849253851,
"formula_full": "Er2 Co2 H16 C12 N12 O8",
"formula_reduced": "ErCoH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -362.99887817,
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"updated_at": "2021-11-28T01:38:27.579000Z",
"spacegroup": 63
},
{
"id": "mp-1177625",
"created_at": "2022-09-04T14:48:11.988384Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.090642 0.000000 0.000000\n0.000000 10.456629 0.000000\n0.000000 0.016606 14.298539\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749890 0.998129 0.667267 Li\n0.249791 0.000523 0.999659 Li\n0.750209 0.000523 0.999659 Li\n0.250358 0.998724 0.333206 Li\n0.749642 0.998724 0.333206 Li\n0.250110 0.998129 0.667267 Li\n0.249894 0.502063 0.500687 Li\n0.750106 0.502063 0.500687 Li\n0.250673 0.501008 0.166845 Li\n0.749327 0.501008 0.166845 Li\n0.249164 0.500417 0.832957 Li\n0.750836 0.500417 0.832957 Li\n0.000000 0.218979 0.493580 Mn\n0.500000 0.281209 0.660419 Mn\n0.500000 0.280656 0.326112 Mn\n0.000000 0.719669 0.006855 Mn\n0.000000 0.218361 0.159436 Fe\n0.000000 0.218279 0.825232 Fe\n0.500000 0.280413 0.991838 Fe\n0.000000 0.719919 0.341545 Fe\n0.000000 0.723641 0.674407 Co\n0.500000 0.777639 0.839846 Co\n0.500000 0.780803 0.506476 Co\n0.500000 0.781651 0.172675 Co\n0.500000 0.091555 0.807350 P\n0.500000 0.092184 0.138273 P\n0.500000 0.090130 0.472404 P\n0.000000 0.408014 0.304314 P\n0.000000 0.409410 0.639641 P\n0.000000 0.403735 0.972420 P\n0.500000 0.596709 0.360947 P\n0.500000 0.594840 0.028517 P\n0.500000 0.597019 0.694193 P\n0.000000 0.906042 0.859335 P\n0.000000 0.905724 0.194575 P\n0.000000 0.902836 0.528036 P\n0.000000 0.043259 0.236238 O\n0.000000 0.039860 0.570637 O\n0.000000 0.043334 0.901167 O\n0.500000 0.093857 0.579884 O\n0.500000 0.095307 0.914769 O\n0.500000 0.095058 0.245625 O\n0.296887 0.163010 0.094039 O\n0.703113 0.163010 0.094039 O\n0.298142 0.160628 0.427619 O\n0.701858 0.160628 0.427619 O\n0.297290 0.162780 0.762849 O\n0.702710 0.162780 0.762849 O\n0.798165 0.339124 0.594319 O\n0.201835 0.339124 0.594319 O\n0.798226 0.337525 0.259557 O\n0.201774 0.337525 0.259557 O\n0.796689 0.333680 0.927895 O\n0.203311 0.333680 0.927895 O\n0.000000 0.405012 0.411942 O\n0.000000 0.401634 0.079792 O\n0.000000 0.403554 0.747163 O\n0.500000 0.459392 0.402999 O\n0.500000 0.456159 0.068036 O\n0.500000 0.459726 0.736591 O\n0.000000 0.546034 0.263444 O\n0.000000 0.541309 0.930758 O\n0.000000 0.547753 0.599682 O\n0.500000 0.599012 0.253417 O\n0.500000 0.599992 0.920746 O\n0.500000 0.598864 0.586564 O\n0.299153 0.664913 0.074454 O\n0.297826 0.667625 0.405654 O\n0.296493 0.667610 0.738495 O\n0.703507 0.667610 0.738495 O\n0.700847 0.664913 0.074454 O\n0.702174 0.667625 0.405654 O\n0.795567 0.836054 0.903073 O\n0.204433 0.836054 0.903073 O\n0.795873 0.835089 0.238579 O\n0.796531 0.831303 0.571994 O\n0.204127 0.835089 0.238579 O\n0.203469 0.831303 0.571994 O\n0.000000 0.902706 0.751584 O\n0.000000 0.903213 0.420484 O\n0.000000 0.904709 0.086893 O\n0.500000 0.954201 0.765810 O\n0.500000 0.954071 0.097486 O\n0.500000 0.952159 0.431569 O\n",
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"elements": [
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"density": 3.4679317495611977,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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"spacegroup": 6
},
{
"id": "mp-1234222",
"created_at": "2022-09-04T14:47:21.201971Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.157351 -0.035157 -0.332918\n-3.099105 5.216952 0.358914\n-0.934714 0.597560 16.036812\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.285228 0.698703 0.379423 Ba\n0.395144 0.614620 0.770725 Ba\n0.705499 0.313000 0.640983 Ba\n0.733317 0.274126 0.890535 Ba\n0.390435 0.571690 0.009987 Ba\n0.587366 0.386254 0.237635 Ba\n0.175203 0.737417 0.165426 Ca\n0.064860 0.940797 0.813431 Nb\n0.928199 0.083783 0.193487 Nb\n0.015537 0.969989 0.011925 Ir\n0.672327 0.326451 0.435136 Cl\n0.304312 0.700437 0.578558 Cl\n0.238685 0.198466 0.911938 O\n0.357504 0.142887 0.748729 O\n0.155081 0.373295 0.263781 O\n0.837111 0.640675 0.751929 O\n0.886099 0.133486 0.764345 O\n0.795889 0.774755 0.113651 O\n0.059375 0.858439 0.270553 O\n0.245744 0.149170 0.114077 O\n0.906261 0.332112 0.112597 O\n0.784890 0.780997 0.913060 O\n0.597685 0.925208 0.238762 O\n0.211582 0.739908 0.879149 O\n",
"nsites": 24,
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"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
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"energy": -174.37852257,
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},
{
"id": "mp-1204475",
"created_at": "2022-09-04T14:47:22.028350Z",
"structure_string": "Rb4 Cu8 H8 C12 N12 O4\n1.0\n-0.255687 0.000000 -7.805478\n0.000000 -8.356059 0.000000\n-12.143508 0.000000 0.867941\nRb Cu H C N O\n4 8 8 12 12 4\ndirect\n0.356293 0.059874 0.799372 Rb\n0.143707 0.559874 0.200628 Rb\n0.643707 0.940126 0.200628 Rb\n0.856293 0.440126 0.799372 Rb\n0.321586 0.216908 0.399004 Cu\n0.178414 0.716908 0.600996 Cu\n0.678414 0.783092 0.600996 Cu\n0.821586 0.283092 0.399004 Cu\n0.373114 0.607076 0.931704 Cu\n0.126886 0.107076 0.068296 Cu\n0.626886 0.392924 0.068296 Cu\n0.873114 0.892924 0.931704 Cu\n0.606411 0.220607 0.609832 H\n0.893589 0.720607 0.390168 H\n0.393589 0.779393 0.390168 H\n0.106411 0.279393 0.609832 H\n0.481203 0.357384 0.635978 H\n0.018797 0.857384 0.364022 H\n0.518797 0.642616 0.364022 H\n0.981203 0.142616 0.635978 H\n0.271244 0.022910 0.468326 C\n0.228756 0.522910 0.531674 C\n0.728756 0.977090 0.531674 C\n0.771244 0.477090 0.468326 C\n0.267662 0.413265 0.959933 C\n0.232338 0.913265 0.040067 C\n0.732338 0.586735 0.040067 C\n0.767662 0.086735 0.959933 C\n0.439269 0.274496 0.272511 C\n0.060731 0.774496 0.727489 C\n0.560731 0.725504 0.727489 C\n0.939269 0.225504 0.272511 C\n0.256914 0.403564 0.483959 N\n0.243086 0.903564 0.516041 N\n0.743086 0.596436 0.516041 N\n0.756914 0.096436 0.483959 N\n0.309882 0.796640 0.018399 N\n0.190118 0.296640 0.981601 N\n0.690118 0.203360 0.981601 N\n0.809882 0.703360 0.018399 N\n0.490856 0.682811 0.806422 N\n0.009144 0.182811 0.193578 N\n0.509144 0.317189 0.193578 N\n0.990856 0.817189 0.806422 N\n0.557608 0.278572 0.671517 O\n0.942392 0.778572 0.328483 O\n0.442392 0.721428 0.328483 O\n0.057608 0.221428 0.671517 O\n",
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"volume": 793.890830452024,
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"formula_full": "Rb4 Cu8 H8 C12 N12 O4",
"formula_reduced": "RbCu2H2C3N3O",
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},
{
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"energy_per_atom": -6.9782455381818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.27740184,
"band_gap": 4.0953,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.459000Z",
"spacegroup": 1
}
]
}