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{
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"results": [
{
"id": "mp-672963",
"created_at": "2022-09-04T14:39:45.905735Z",
"structure_string": "Sb4 P16 O48\n1.0\n8.356968 0.000000 0.000000\n0.000000 9.670421 0.000000\n0.000000 0.000000 13.143194\nSb P O\n4 16 48\ndirect\n0.640010 0.250000 0.000000 Sb\n0.859990 0.750000 0.500000 Sb\n0.359990 0.750000 0.000000 Sb\n0.140010 0.250000 0.500000 Sb\n0.826324 0.002526 0.137567 P\n0.534662 0.511586 0.156341 P\n0.965338 0.011586 0.343659 P\n0.965338 0.488414 0.656341 P\n0.673676 0.997474 0.637567 P\n0.173676 0.502526 0.137567 P\n0.326324 0.497474 0.637567 P\n0.465338 0.011586 0.156341 P\n0.673676 0.502526 0.362433 P\n0.826324 0.497474 0.862433 P\n0.534662 0.988414 0.843659 P\n0.173676 0.997474 0.862433 P\n0.326324 0.002526 0.362433 P\n0.465338 0.488414 0.843659 P\n0.034662 0.511586 0.343659 P\n0.034662 0.988414 0.656341 P\n0.315532 0.125910 0.436000 O\n0.408970 0.875756 0.393042 O\n0.145405 0.528762 0.678904 O\n0.546546 0.622946 0.074829 O\n0.645405 0.528762 0.821096 O\n0.315532 0.374090 0.564000 O\n0.953454 0.122946 0.425171 O\n0.591030 0.375756 0.393042 O\n0.629113 0.380198 0.133119 O\n0.453454 0.377054 0.925171 O\n0.546546 0.877054 0.925171 O\n0.098685 0.925717 0.759882 O\n0.401315 0.425717 0.740118 O\n0.145405 0.971238 0.321096 O\n0.184468 0.874090 0.936000 O\n0.901315 0.425717 0.759882 O\n0.908970 0.875756 0.106958 O\n0.091030 0.375756 0.106958 O\n0.401315 0.074283 0.259882 O\n0.815532 0.374090 0.936000 O\n0.591030 0.124244 0.606958 O\n0.629113 0.119802 0.866881 O\n0.870887 0.880198 0.366881 O\n0.645405 0.971238 0.178904 O\n0.598685 0.574283 0.259882 O\n0.354595 0.028762 0.821096 O\n0.046546 0.622946 0.425171 O\n0.370887 0.880198 0.133119 O\n0.408970 0.624244 0.606958 O\n0.953454 0.377054 0.574829 O\n0.854595 0.028762 0.678904 O\n0.598685 0.925717 0.740118 O\n0.684468 0.874090 0.564000 O\n0.091030 0.124244 0.893042 O\n0.046546 0.877054 0.574829 O\n0.815532 0.125910 0.064000 O\n0.129113 0.119802 0.633119 O\n0.453454 0.122946 0.074829 O\n0.098685 0.574283 0.240118 O\n0.854595 0.471238 0.321096 O\n0.184468 0.625910 0.064000 O\n0.870887 0.619802 0.633119 O\n0.354595 0.471238 0.178904 O\n0.901315 0.074283 0.240118 O\n0.908970 0.624244 0.893042 O\n0.129113 0.380198 0.366881 O\n0.684468 0.625910 0.436000 O\n0.370887 0.619802 0.866881 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 2.7367734443723624,
"density_atomic": 0.06401973523948673,
"volume": 1062.1724651878642,
"volume_molar": 9.406694259937527,
"formula_full": "Sb4 P16 O48",
"formula_reduced": "Sb(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -501.82688618,
"energy_per_atom": -7.379807149705882,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:32.836000Z",
"spacegroup": 60
},
{
"id": "mp-980082",
"created_at": "2022-09-04T14:39:45.918087Z",
"structure_string": "Y1 Ho3\n1.0\n5.013593 0.000000 0.000000\n0.000000 5.013593 0.000000\n0.000000 0.000000 5.013593\nY Ho\n1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Y",
"Ho"
],
"chemical_system": "Ho-Y",
"density": 7.6911129845152955,
"density_atomic": 0.03174042702739524,
"volume": 126.02224905630885,
"volume_molar": 18.973093067721727,
"formula_full": "Y1 Ho3",
"formula_reduced": "YHo3",
"formula_anonymous": "AB3",
"energy": -20.09196351,
"energy_per_atom": -5.0229908775,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:40.705000Z",
"spacegroup": 221
},
{
"id": "mp-1384826",
"created_at": "2022-09-04T14:39:45.921882Z",
"structure_string": "Mg2 Co4 O10\n1.0\n3.202464 0.000000 0.000000\n0.000000 4.889929 0.000000\n0.000000 0.000000 11.382380\nMg Co O\n2 4 10\ndirect\n0.000000 0.617354 0.500000 Mg\n0.500000 0.382646 0.000000 Mg\n0.500000 0.082463 0.649938 Co\n0.000000 0.917537 0.850062 Co\n0.000000 0.917537 0.149938 Co\n0.500000 0.082463 0.350062 Co\n0.000000 0.083747 0.000000 O\n0.500000 0.916253 0.500000 O\n0.000000 0.874503 0.684691 O\n0.500000 0.125497 0.815309 O\n0.000000 0.874503 0.315309 O\n0.500000 0.125497 0.184691 O\n0.500000 0.413479 0.393967 O\n0.000000 0.586521 0.106033 O\n0.000000 0.586521 0.893967 O\n0.500000 0.413479 0.606033 O\n",
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"elements": [
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"Co",
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],
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"density": 4.1394388445440615,
"density_atomic": 0.08976356500713997,
"volume": 178.2460400133097,
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"formula_full": "Mg2 Co4 O10",
"formula_reduced": "MgCo2O5",
"formula_anonymous": "AB2C5",
"energy": -103.77268103,
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"spacegroup": 59
},
{
"id": "mp-850409",
"created_at": "2022-09-04T14:39:45.935469Z",
"structure_string": "Fe10 O5 F15\n1.0\n3.371024 -3.476654 0.000000\n3.371024 3.476654 0.000000\n0.000000 0.000000 15.649501\nFe O F\n10 5 15\ndirect\n0.969145 0.969145 0.000000 Fe\n0.023503 0.023503 0.199677 Fe\n0.012331 0.012331 0.399796 Fe\n0.012331 0.012331 0.600204 Fe\n0.023503 0.023503 0.800323 Fe\n0.500941 0.500941 0.099690 Fe\n0.475110 0.475110 0.500000 Fe\n0.475523 0.475523 0.299314 Fe\n0.475523 0.475523 0.700686 Fe\n0.500941 0.500941 0.900310 Fe\n0.321108 0.321108 0.196752 O\n0.311672 0.311672 0.399502 O\n0.311672 0.311672 0.600498 O\n0.321108 0.321108 0.803248 O\n0.671619 0.671619 0.000000 O\n0.790217 0.205915 0.099793 F\n0.792591 0.212163 0.299422 F\n0.789704 0.209262 0.500000 F\n0.792591 0.212163 0.700578 F\n0.790217 0.205915 0.900207 F\n0.289942 0.289942 0.000000 F\n0.704518 0.704518 0.201526 F\n0.697128 0.697128 0.399901 F\n0.697128 0.697128 0.600099 F\n0.704518 0.704518 0.798474 F\n0.205915 0.790216 0.099793 F\n0.209262 0.789704 0.500000 F\n0.212163 0.792591 0.299422 F\n0.205915 0.790216 0.900207 F\n0.212163 0.792591 0.700578 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.180189805119599,
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"volume": 366.8206750623792,
"volume_molar": 7.363485796346232,
"formula_full": "Fe10 O5 F15",
"formula_reduced": "Fe2OF3",
"formula_anonymous": "AB2C3",
"energy": -206.69043343,
"energy_per_atom": -6.889681114333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:28.581000Z",
"spacegroup": 38
},
{
"id": "mp-1223470",
"created_at": "2022-09-04T14:39:45.606562Z",
"structure_string": "K1 Na7 Al8 Si8 O32\n1.0\n-8.500721 0.000000 0.000000\n0.010586 10.089016 0.000000\n-0.003956 -5.035467 -8.754561\nK Na Al Si O\n1 7 8 8 32\ndirect\n0.741350 0.999449 0.999122 K\n0.244366 0.000643 0.001029 Na\n0.750637 0.003785 0.555799 Na\n0.750359 0.555170 0.001954 Na\n0.751399 0.447446 0.442456 Na\n0.251142 0.006136 0.447730 Na\n0.250513 0.445067 0.001823 Na\n0.250364 0.552213 0.551499 Na\n0.932846 0.090815 0.329787 Al\n0.935757 0.238526 0.906118 Al\n0.935170 0.666802 0.760807 Al\n0.435321 0.906543 0.668140 Al\n0.435089 0.761210 0.093269 Al\n0.433083 0.328508 0.237930 Al\n0.440452 0.329750 0.663035 Al\n0.940891 0.663497 0.333722 Al\n0.047370 0.329409 0.663099 Si\n0.547282 0.663021 0.333686 Si\n0.563529 0.092686 0.330980 Si\n0.561001 0.237973 0.903818 Si\n0.561274 0.666246 0.762283 Si\n0.061368 0.904777 0.666785 Si\n0.062030 0.761918 0.094788 Si\n0.063554 0.329724 0.237185 Si\n0.971617 0.171160 0.525135 O\n0.993955 0.351669 0.828140 O\n0.989357 0.475485 0.646968 O\n0.493140 0.827542 0.477428 O\n0.488946 0.648131 0.172544 O\n0.471071 0.524209 0.352952 O\n0.740069 0.017982 0.305517 O\n0.740173 0.289997 0.969704 O\n0.740072 0.681394 0.709720 O\n0.240558 0.971569 0.681332 O\n0.240569 0.710070 0.026779 O\n0.240446 0.302265 0.283707 O\n0.438067 0.960668 0.217463 O\n0.440670 0.257515 0.039778 O\n0.440107 0.782613 0.743367 O\n0.940444 0.040575 0.779698 O\n0.940171 0.739173 0.959013 O\n0.937748 0.219411 0.260099 O\n0.512016 0.158567 0.508666 O\n0.497707 0.347048 0.837915 O\n0.499743 0.491134 0.652965 O\n0.999205 0.837341 0.491709 O\n0.000915 0.653843 0.162803 O\n0.013343 0.508258 0.348751 O\n0.068696 0.943269 0.225957 O\n0.066871 0.283632 0.057504 O\n0.067047 0.773594 0.716950 O\n0.566602 0.058029 0.771493 O\n0.567351 0.713729 0.942335 O\n0.568805 0.228020 0.286061 O\n0.237222 0.316834 0.648430 O\n0.737150 0.648462 0.331372 O\n",
"nsites": 56,
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"O"
],
"chemical_system": "Al-K-Na-O-Si",
"density": 2.5489868059074006,
"density_atomic": 0.07458458550749618,
"volume": 750.8253832740236,
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"formula_full": "K1 Na7 Al8 Si8 O32",
"formula_reduced": "KNa7Al8(SiO4)8",
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"energy": -418.28532176,
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"spacegroup": 1
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{
"id": "mp-570276",
"created_at": "2022-09-04T14:39:45.655588Z",
"structure_string": "Zr1 Zn1\n1.0\n3.344994 0.000000 0.000000\n0.000000 3.344994 0.000000\n0.000000 0.000000 3.344994\nZr Zn\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zn\n",
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"volume": 37.427087222911254,
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"formula_full": "Zr1 Zn1",
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"energy": -10.38182473,
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"updated_at": "2021-11-28T01:34:32.733000Z",
"spacegroup": 221
},
{
"id": "mp-1237171",
"created_at": "2022-09-04T14:39:45.671921Z",
"structure_string": "K6 Pu6\n1.0\n7.068106 4.080773 3.140191\n-7.068106 4.080773 3.140191\n0.000000 -8.161546 3.140191\nK Pu\n6 6\ndirect\n0.600988 0.548773 0.848805 K\n0.848805 0.600988 0.548773 K\n0.548773 0.848805 0.600988 K\n0.399012 0.451227 0.151195 K\n0.151195 0.399012 0.451227 K\n0.451227 0.151195 0.399012 K\n0.318203 0.809944 0.959137 Pu\n0.959137 0.318203 0.809944 Pu\n0.809944 0.959137 0.318203 Pu\n0.681797 0.190056 0.040863 Pu\n0.040863 0.681797 0.190056 Pu\n0.190056 0.040863 0.681797 Pu\n",
"nsites": 12,
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"volume": 543.4415070758722,
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"formula_full": "K6 Pu6",
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"energy": -82.02501092,
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"updated_at": "2021-11-28T01:34:36.766000Z",
"spacegroup": 148
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{
"id": "mp-1233493",
"created_at": "2022-09-04T14:39:45.701557Z",
"structure_string": "Mg1 Si6 O12\n1.0\n4.759997 0.146377 1.705407\n2.036303 7.532948 2.355086\n0.067122 0.220784 7.535572\nMg Si O\n1 6 12\ndirect\n0.741967 0.551776 0.252313 Mg\n0.282772 0.329489 0.315996 Si\n0.984759 0.168508 0.177216 Si\n0.666152 0.643318 0.678926 Si\n0.985681 0.830542 0.833214 Si\n0.998293 0.231841 0.752538 Si\n0.029005 0.778090 0.257528 Si\n0.727794 0.423202 0.751668 O\n0.894797 0.051407 0.777871 O\n0.359572 0.701198 0.255436 O\n0.880996 0.987357 0.267798 O\n0.261817 0.254758 0.557356 O\n0.110976 0.201796 0.941489 O\n0.319212 0.741660 0.721456 O\n0.792148 0.738782 0.780072 O\n0.667328 0.326876 0.236452 O\n0.252960 0.151913 0.260702 O\n0.944077 0.754765 0.070059 O\n0.799695 0.677363 0.442269 O\n",
"nsites": 19,
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"elements": [
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"density": 2.407589043567274,
"density_atomic": 0.07158789780186038,
"volume": 265.407989107151,
"volume_molar": 8.412232995956895,
"formula_full": "Mg1 Si6 O12",
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"formula_anonymous": "AB6C12",
"energy": -150.74851303,
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"spacegroup": 1
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{
"id": "mp-758972",
"created_at": "2022-09-04T14:39:45.704628Z",
"structure_string": "Li2 Co8 O16\n1.0\n-0.011246 -3.294385 -4.654985\n-8.572285 -1.693232 4.664041\n-2.843482 4.954718 -0.016066\nLi Co O\n2 8 16\ndirect\n0.250922 0.256292 0.748338 Li\n0.749250 0.744186 0.251766 Li\n0.999596 0.499892 0.999036 Co\n0.502050 0.000122 0.501335 Co\n0.751771 0.256513 0.247439 Co\n0.248409 0.743694 0.752802 Co\n0.250596 0.255758 0.247983 Co\n0.748056 0.743969 0.751452 Co\n0.750059 0.255452 0.747284 Co\n0.249463 0.744403 0.251985 Co\n0.619024 0.357691 0.379349 O\n0.114106 0.845555 0.884182 O\n0.882381 0.153883 0.116260 O\n0.383603 0.642703 0.619935 O\n0.105436 0.368983 0.343809 O\n0.603967 0.856027 0.850866 O\n0.395584 0.148808 0.603389 O\n0.894872 0.633075 0.104068 O\n0.656867 0.367600 0.894100 O\n0.147902 0.853600 0.398125 O\n0.850960 0.146025 0.603471 O\n0.345602 0.632461 0.105440 O\n0.103948 0.365420 0.894022 O\n0.605069 0.852787 0.397116 O\n0.395556 0.143991 0.148796 O\n0.894953 0.631111 0.657652 O\n",
"nsites": 26,
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"density": 4.653642491204055,
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"volume": 264.5284089743304,
"volume_molar": 6.127028130239481,
"formula_full": "Li2 Co8 O16",
"formula_reduced": "Li(CoO2)4",
"formula_anonymous": "AB4C8",
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{
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"structure_string": "Mg3 Ru1\n1.0\n0.000000 3.269405 3.269405\n3.269405 0.000000 3.269405\n3.269405 3.269405 0.000000\nMg Ru\n3 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500001 0.500001 0.500001 Mg\n0.750000 0.750000 0.750000 Ru\n",
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]
}