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{
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{
"id": "mp-1227708",
"created_at": "2022-09-04T14:41:24.214561Z",
"structure_string": "Ca32 Sb22\n1.0\n11.339687 0.000000 0.000000\n0.000000 12.311455 0.000000\n0.000000 0.000000 12.317755\nCa Sb\n32 22\ndirect\n0.860447 0.500000 0.000000 Ca\n0.139553 0.000000 0.500000 Ca\n0.498843 0.631501 0.131209 Ca\n0.501157 0.131501 0.368791 Ca\n0.498843 0.368499 0.868791 Ca\n0.501157 0.868499 0.631209 Ca\n0.000542 0.792120 0.087598 Ca\n0.999458 0.292120 0.412402 Ca\n0.000542 0.207880 0.912402 Ca\n0.999458 0.707880 0.587598 Ca\n0.998742 0.087938 0.207568 Ca\n0.001258 0.587938 0.292432 Ca\n0.998742 0.912062 0.792432 Ca\n0.001258 0.412062 0.707568 Ca\n0.213957 0.500000 0.000000 Ca\n0.786043 0.000000 0.500000 Ca\n0.711279 0.924114 0.210337 Ca\n0.288721 0.424114 0.289663 Ca\n0.711279 0.075886 0.789663 Ca\n0.288721 0.575886 0.710337 Ca\n0.288575 0.209190 0.075654 Ca\n0.711425 0.709190 0.424346 Ca\n0.288575 0.790810 0.924346 Ca\n0.711425 0.290810 0.575654 Ca\n0.688023 0.570595 0.706323 Ca\n0.311977 0.070595 0.793677 Ca\n0.688023 0.429405 0.293677 Ca\n0.311977 0.929405 0.206323 Ca\n0.317803 0.701538 0.430714 Ca\n0.682197 0.201538 0.069286 Ca\n0.317803 0.298462 0.569286 Ca\n0.682197 0.798462 0.930714 Ca\n0.850445 0.500000 0.500000 Sb\n0.149555 0.000000 0.000000 Sb\n0.153505 0.500000 0.500000 Sb\n0.846495 0.000000 0.000000 Sb\n0.966335 0.854678 0.354495 Sb\n0.033665 0.354678 0.145505 Sb\n0.966335 0.145322 0.645505 Sb\n0.033665 0.645322 0.854495 Sb\n0.512760 0.874164 0.374334 Sb\n0.487240 0.374164 0.125666 Sb\n0.512760 0.125836 0.625666 Sb\n0.487240 0.625836 0.874334 Sb\n0.763756 0.665116 0.164052 Sb\n0.236244 0.165116 0.335948 Sb\n0.763756 0.334884 0.835948 Sb\n0.236244 0.834884 0.664052 Sb\n0.237412 0.679144 0.180699 Sb\n0.762588 0.179144 0.319301 Sb\n0.237412 0.320856 0.819301 Sb\n0.762588 0.820856 0.680699 Sb\n0.506014 0.500000 0.500000 Sb\n0.493986 0.000000 0.000000 Sb\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Ca",
"Sb"
],
"chemical_system": "Ca-Sb",
"density": 3.8250367405492334,
"density_atomic": 0.031401597950549795,
"volume": 1719.6577092999353,
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"formula_full": "Ca32 Sb22",
"formula_reduced": "Ca16Sb11",
"formula_anonymous": "A11B16",
"energy": -214.63761058,
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"updated_at": "2021-11-28T01:35:28.795000Z",
"spacegroup": 18
},
{
"id": "mp-684869",
"created_at": "2022-09-04T14:40:35.241292Z",
"structure_string": "Te16 Rh11\n1.0\n7.383115 0.000000 0.000000\n-3.527757 8.706698 0.000000\n-0.861395 -1.572431 10.099949\nTe Rh\n16 11\ndirect\n0.197428 0.075273 0.926643 Te\n0.051350 0.697483 0.033917 Te\n0.361186 0.548309 0.629332 Te\n0.042631 0.735440 0.709222 Te\n0.492491 0.382314 0.868971 Te\n0.574130 0.894301 0.728916 Te\n0.848664 0.253640 0.626291 Te\n0.234514 0.112290 0.553738 Te\n0.765486 0.887710 0.446262 Te\n0.151336 0.746360 0.373709 Te\n0.425870 0.105699 0.271084 Te\n0.507509 0.617686 0.131029 Te\n0.957369 0.264560 0.290778 Te\n0.638814 0.451691 0.370668 Te\n0.948650 0.302517 0.966083 Te\n0.802572 0.924727 0.073357 Te\n0.270245 0.545451 0.897509 Rh\n0.549908 0.360614 0.615163 Rh\n0.500000 0.000000 0.500000 Rh\n0.346799 0.867304 0.911274 Rh\n0.046225 0.013962 0.302008 Rh\n0.729755 0.454549 0.102491 Rh\n0.865998 0.491096 0.824640 Rh\n0.134002 0.508904 0.175360 Rh\n0.953775 0.986038 0.697992 Rh\n0.653201 0.132696 0.088726 Rh\n0.450092 0.639386 0.384837 Rh\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Te",
"Rh"
],
"chemical_system": "Rh-Te",
"density": 8.116776447591874,
"density_atomic": 0.04158641368730995,
"volume": 649.2505028929442,
"volume_molar": 14.481029321933693,
"formula_full": "Te16 Rh11",
"formula_reduced": "Te16Rh11",
"formula_anonymous": "A11B16",
"energy": -135.45431223,
"energy_per_atom": -5.016826378888889,
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"updated_at": "2021-11-28T01:35:04.574000Z",
"spacegroup": 2
},
{
"id": "mp-1365499",
"created_at": "2022-09-04T14:43:09.511860Z",
"structure_string": "Fe14 Ni11 O32\n1.0\n5.926101 0.000000 0.000000\n2.937950 5.359706 0.000000\n2.963066 1.366053 19.510941\nFe Ni O\n14 11 32\ndirect\n0.512535 0.738208 0.752513 Fe\n0.613894 0.702102 0.936225 Fe\n0.058251 0.732559 0.846332 Fe\n0.125361 0.429903 0.689191 Fe\n0.045970 0.416720 0.510946 Fe\n0.318819 0.340409 0.969949 Fe\n0.058085 0.219474 0.843686 Fe\n0.585415 0.261597 0.434615 Fe\n0.578641 0.944139 0.602816 Fe\n0.538144 0.178780 0.257417 Fe\n0.074492 0.016430 0.166749 Fe\n0.061840 0.719779 0.343225 Fe\n0.552668 0.984702 0.090387 Fe\n0.546160 0.482798 0.088855 Fe\n0.564792 0.222108 0.843399 Ni\n0.569762 0.454038 0.596358 Ni\n0.074661 0.947457 0.600228 Ni\n0.816681 0.090785 0.720660 Ni\n0.817515 0.834744 0.468369 Ni\n0.060624 0.218748 0.342166 Ni\n0.562043 0.717646 0.343216 Ni\n0.313416 0.843012 0.470167 Ni\n0.306239 0.603106 0.217528 Ni\n0.047655 0.488647 0.086273 Ni\n0.812321 0.589482 0.217011 Ni\n0.419870 0.533381 0.905939 O\n0.189186 0.408340 0.788442 O\n0.952485 0.528882 0.905885 O\n0.422769 0.056109 0.906134 O\n0.703262 0.391629 0.782816 O\n0.933970 0.267043 0.654031 O\n0.184272 0.908914 0.784229 O\n0.693401 0.137729 0.531323 O\n0.454291 0.260604 0.653629 O\n0.931642 0.041498 0.892316 O\n0.704855 0.903344 0.784348 O\n0.933939 0.784968 0.656739 O\n0.440504 0.033864 0.406345 O\n0.229275 0.085448 0.540973 O\n0.176516 0.926358 0.268594 O\n0.694012 0.652932 0.531610 O\n0.450732 0.764517 0.653562 O\n0.924900 0.040814 0.407816 O\n0.188236 0.643518 0.530595 O\n0.403565 0.589496 0.400711 O\n0.720287 0.845786 0.285145 O\n0.932710 0.786244 0.153332 O\n0.668571 0.678438 0.034970 O\n0.192884 0.403135 0.278259 O\n0.431354 0.780042 0.151236 O\n0.938930 0.518077 0.411483 O\n0.888884 0.355709 0.143708 O\n0.680398 0.410574 0.279836 O\n0.218223 0.611611 0.036226 O\n0.650961 0.192672 0.040235 O\n0.447690 0.282731 0.160309 O\n0.206443 0.185721 0.038445 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O",
"density": 5.19680966080532,
"density_atomic": 0.09197856366825319,
"volume": 619.7096119655303,
"volume_molar": 6.547330725581411,
"formula_full": "Fe14 Ni11 O32",
"formula_reduced": "Fe14Ni11O32",
"formula_anonymous": "A11B14C32",
"energy": -401.13380547,
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"updated_at": "2021-11-28T01:36:02.687000Z",
"spacegroup": 1
},
{
"id": "mp-33318",
"created_at": "2022-09-04T14:43:49.644297Z",
"structure_string": "Ca11 Al14 O32\n1.0\n6.050463 8.566733 0.000000\n-6.050463 8.566733 0.000000\n0.000000 8.488307 8.564793\nCa Al O\n11 14 32\ndirect\n0.634024 0.140802 0.364218 Ca\n0.746111 0.748369 0.137099 Ca\n0.251631 0.253889 0.862901 Ca\n0.120964 0.611687 0.878794 Ca\n0.882631 0.117369 0.500000 Ca\n0.859198 0.365976 0.635782 Ca\n0.750051 0.749430 0.613413 Ca\n0.135781 0.864219 0.000000 Ca\n0.250570 0.249949 0.386587 Ca\n0.610490 0.389510 0.000000 Ca\n0.388313 0.879036 0.121206 Ca\n0.874395 0.125605 0.000000 Al\n0.533962 0.000830 0.715672 Al\n0.376329 0.874437 0.622736 Al\n0.621376 0.378624 0.500000 Al\n0.033496 0.000251 0.216089 Al\n0.999749 0.966504 0.783911 Al\n0.999171 0.466038 0.284328 Al\n0.249590 0.248759 0.126567 Al\n0.465967 0.499302 0.748163 Al\n0.125563 0.623671 0.377264 Al\n0.506608 0.040495 0.240460 Al\n0.500698 0.534033 0.251837 Al\n0.751241 0.750410 0.873433 Al\n0.959505 0.493392 0.759540 Al\n0.412104 0.017295 0.431139 O\n0.687916 0.122366 0.155600 O\n0.613521 0.510491 0.328518 O\n0.612665 0.185894 0.546004 O\n0.382210 0.682489 0.673777 O\n0.489509 0.386479 0.671482 O\n0.020749 0.090062 0.043917 O\n0.909483 0.795829 0.858652 O\n0.096242 0.466767 0.806798 O\n0.909938 0.979251 0.956083 O\n0.814106 0.387335 0.453996 O\n0.522243 0.912732 0.631084 O\n0.006075 0.632801 0.115343 O\n0.204171 0.090517 0.141348 O\n0.188278 0.898146 0.762571 O\n0.092267 0.293218 0.271753 O\n0.297281 0.402919 0.937936 O\n0.867139 0.003770 0.381071 O\n0.996230 0.132861 0.618929 O\n0.706782 0.907733 0.728247 O\n0.087268 0.477757 0.368916 O\n0.101854 0.811722 0.237429 O\n0.982705 0.587896 0.568861 O\n0.403866 0.212339 0.160329 O\n0.367199 0.993925 0.884657 O\n0.632835 0.503767 0.747769 O\n0.317511 0.617790 0.326223 O\n0.496233 0.367165 0.252231 O\n0.597081 0.702719 0.062064 O\n0.877634 0.312084 0.844400 O\n0.787661 0.596134 0.839671 O\n0.533233 0.903758 0.193202 O\n",
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.4885105838854327,
"density_atomic": 0.06419839166691368,
"volume": 887.8727102033685,
"volume_molar": 9.380516557556794,
"formula_full": "Ca11 Al14 O32",
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"energy": -429.35518568,
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"spacegroup": 5
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{
"id": "mp-685456",
"created_at": "2022-09-04T14:44:07.176813Z",
"structure_string": "Fe14 Ni11 O32\n1.0\n-5.926101 0.000000 0.000000\n2.937950 5.359706 0.000000\n2.963035 -1.366053 -19.510941\nFe Ni O\n14 11 32\ndirect\n0.487465 0.738208 0.247487 Fe\n0.386106 0.702102 0.063775 Fe\n0.941749 0.732559 0.153668 Fe\n0.874639 0.429903 0.310809 Fe\n0.954030 0.416720 0.489054 Fe\n0.681181 0.340409 0.030051 Fe\n0.941915 0.219474 0.156314 Fe\n0.414585 0.261597 0.565385 Fe\n0.421359 0.944139 0.397184 Fe\n0.461856 0.178780 0.742583 Fe\n0.925508 0.016430 0.833251 Fe\n0.938160 0.719779 0.656775 Fe\n0.447332 0.984702 0.909613 Fe\n0.453840 0.482798 0.911145 Fe\n0.435208 0.222108 0.156601 Ni\n0.430238 0.454038 0.403642 Ni\n0.925339 0.947457 0.399772 Ni\n0.183319 0.090785 0.279340 Ni\n0.182485 0.834744 0.531631 Ni\n0.939376 0.218748 0.657834 Ni\n0.437957 0.717646 0.656784 Ni\n0.686584 0.843012 0.529833 Ni\n0.693761 0.603106 0.782472 Ni\n0.952345 0.488647 0.913727 Ni\n0.187679 0.589482 0.782989 Ni\n0.580130 0.533381 0.094061 O\n0.810814 0.408340 0.211558 O\n0.047515 0.528882 0.094115 O\n0.577231 0.056109 0.093866 O\n0.296738 0.391629 0.217184 O\n0.066030 0.267043 0.345969 O\n0.815728 0.908914 0.215771 O\n0.306599 0.137729 0.468677 O\n0.545709 0.260604 0.346371 O\n0.068358 0.041498 0.107684 O\n0.295145 0.903344 0.215652 O\n0.066061 0.784968 0.343261 O\n0.559496 0.033864 0.593655 O\n0.770725 0.085448 0.459027 O\n0.823484 0.926358 0.731406 O\n0.305988 0.652932 0.468390 O\n0.549268 0.764517 0.346438 O\n0.075100 0.040814 0.592184 O\n0.811764 0.643518 0.469405 O\n0.596435 0.589496 0.599289 O\n0.279713 0.845786 0.714855 O\n0.067290 0.786244 0.846668 O\n0.331429 0.678438 0.965030 O\n0.807116 0.403135 0.721741 O\n0.568646 0.780042 0.848764 O\n0.061070 0.518077 0.588517 O\n0.111116 0.355709 0.856292 O\n0.319602 0.410574 0.720164 O\n0.781777 0.611611 0.963774 O\n0.349039 0.192672 0.959765 O\n0.552310 0.282731 0.839691 O\n0.793557 0.185721 0.961555 O\n",
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"elements": [
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],
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"density": 5.19680966080532,
"density_atomic": 0.09197856366825319,
"volume": 619.7096119655303,
"volume_molar": 6.547330725581411,
"formula_full": "Fe14 Ni11 O32",
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"updated_at": "2021-11-28T01:36:30.705000Z",
"spacegroup": 1
},
{
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"updated_at": "2021-11-28T01:36:19.305000Z",
"spacegroup": 1
},
{
"id": "mp-530780",
"created_at": "2022-09-04T14:39:37.984981Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n5.179297 0.000000 0.000000\n-2.584922 4.913393 0.000000\n-0.035452 -1.702945 25.704336\nTi Fe O\n11 13 36\ndirect\n0.193080 0.390839 0.976758 Ti\n0.471225 0.935026 0.940399 Ti\n0.533043 0.079317 0.808547 Ti\n0.801039 0.616055 0.773063 Ti\n0.872744 0.736396 0.639664 Ti\n0.192839 0.387651 0.475592 Ti\n0.527625 0.054547 0.309087 Ti\n0.800971 0.606065 0.523614 Ti\n0.864063 0.723612 0.141909 Ti\n0.139874 0.278817 0.357462 Ti\n0.475502 0.944626 0.191138 Ti\n0.856191 0.712581 0.892595 Fe\n0.139613 0.273417 0.857714 Fe\n0.143354 0.286012 0.607187 Fe\n0.186186 0.379697 0.725040 Fe\n0.463976 0.938924 0.690502 Fe\n0.472796 0.947686 0.440443 Fe\n0.530317 0.051285 0.560773 Fe\n0.806592 0.614547 0.273480 Fe\n0.858253 0.717879 0.392232 Fe\n0.142050 0.282818 0.108782 Fe\n0.194113 0.385371 0.226066 Fe\n0.522120 0.048284 0.059417 Fe\n0.810139 0.613189 0.025609 Fe\n0.883198 0.111365 0.930362 O\n0.332367 0.995749 0.876054 O\n0.444669 0.225465 0.985235 O\n0.850652 0.421194 0.838102 O\n0.048360 0.674815 0.961146 O\n0.218731 0.778563 0.764781 O\n0.421526 0.576836 0.909616 O\n0.665948 0.676728 0.709503 O\n0.781005 0.890414 0.819058 O\n0.210100 0.093414 0.672976 O\n0.382821 0.338311 0.791335 O\n0.597716 0.451740 0.594635 O\n0.742977 0.223795 0.742715 O\n0.977856 0.332903 0.536456 O\n0.117266 0.580158 0.659840 O\n0.551361 0.754761 0.507714 O\n0.695395 0.986817 0.629181 O\n0.925620 0.117234 0.427635 O\n0.076394 0.874430 0.572370 O\n0.307858 0.001549 0.370023 O\n0.451263 0.247346 0.492405 O\n0.884429 0.421705 0.341256 O\n0.024183 0.662489 0.463730 O\n0.259343 0.782705 0.261281 O\n0.408246 0.548681 0.405670 O\n0.642680 0.668773 0.202909 O\n0.783631 0.914353 0.325345 O\n0.218438 0.086709 0.175935 O\n0.358908 0.330948 0.297216 O\n0.592323 0.455068 0.093293 O\n0.741054 0.214378 0.239377 O\n0.973367 0.332172 0.035701 O\n0.115809 0.578927 0.158827 O\n0.532905 0.749709 0.005996 O\n0.695499 0.000070 0.130651 O\n0.088395 0.895083 0.074599 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.641789577425712,
"density_atomic": 0.09172601840246367,
"volume": 654.1219279434946,
"volume_molar": 6.5653572071305035,
"formula_full": "Ti11 Fe13 O36",
"formula_reduced": "Ti11Fe13O36",
"formula_anonymous": "A11B13C36",
"energy": -515.7849242899999,
"energy_per_atom": -8.596415404833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.72492429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7424134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.648000Z",
"spacegroup": 1
}
]
}