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{
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"structure_string": "Li8 Fe12 Cu4 O32\n1.0\n8.411919 0.000000 0.000000\n0.000000 8.411919 0.000000\n0.000000 0.000000 8.411919\nLi Fe Cu O\n8 12 4 32\ndirect\n0.003938 0.003938 0.003938 Li\n0.246062 0.246062 0.246062 Li\n0.253938 0.753938 0.746062 Li\n0.496062 0.996062 0.503938 Li\n0.503938 0.496062 0.996062 Li\n0.746062 0.253938 0.753938 Li\n0.753938 0.746062 0.253938 Li\n0.996062 0.503938 0.496062 Li\n0.124503 0.125497 0.625000 Fe\n0.125000 0.375497 0.874503 Fe\n0.125497 0.625000 0.124503 Fe\n0.374503 0.375000 0.624503 Fe\n0.375000 0.624503 0.374503 Fe\n0.375497 0.874503 0.125000 Fe\n0.624503 0.374503 0.375000 Fe\n0.625000 0.124503 0.125497 Fe\n0.625497 0.875000 0.875497 Fe\n0.874503 0.125000 0.375497 Fe\n0.875000 0.875497 0.625497 Fe\n0.875497 0.625497 0.875000 Fe\n0.125000 0.875000 0.375000 Cu\n0.375000 0.125000 0.875000 Cu\n0.625000 0.625000 0.625000 Cu\n0.875000 0.375000 0.125000 Cu\n0.117703 0.103968 0.386684 O\n0.113316 0.882297 0.603968 O\n0.115228 0.615228 0.884772 O\n0.146032 0.132297 0.863316 O\n0.103968 0.386684 0.117703 O\n0.134772 0.365228 0.634772 O\n0.136684 0.646032 0.367703 O\n0.132297 0.863316 0.146032 O\n0.367703 0.136684 0.646032 O\n0.363316 0.353968 0.867703 O\n0.365228 0.634772 0.134772 O\n0.396032 0.613316 0.617703 O\n0.353968 0.867703 0.363316 O\n0.384772 0.384772 0.384772 O\n0.386684 0.117703 0.103968 O\n0.382297 0.896032 0.886684 O\n0.617703 0.396032 0.613316 O\n0.613316 0.617703 0.396032 O\n0.615228 0.884772 0.115228 O\n0.646032 0.367703 0.136684 O\n0.603968 0.113316 0.882297 O\n0.634772 0.134772 0.365228 O\n0.636684 0.853968 0.632297 O\n0.632297 0.636684 0.853968 O\n0.867703 0.363316 0.353968 O\n0.863316 0.146032 0.132297 O\n0.865228 0.865228 0.865228 O\n0.896032 0.886684 0.382297 O\n0.853968 0.632297 0.636684 O\n0.884772 0.115228 0.615228 O\n0.886684 0.382297 0.896032 O\n0.882297 0.603968 0.113316 O\n",
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{
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"structure_string": "Ba28 Hf4 N24\n1.0\n12.513275 0.000000 0.000000\n0.000000 7.275755 0.000000\n0.000000 0.000000 14.957083\nBa Hf N\n28 4 24\ndirect\n0.008743 0.742532 0.973246 Ba\n0.491257 0.757468 0.473246 Ba\n0.508743 0.757468 0.026754 Ba\n0.991257 0.742532 0.526754 Ba\n0.991257 0.257468 0.026754 Ba\n0.508743 0.242532 0.526754 Ba\n0.491257 0.242532 0.973246 Ba\n0.008743 0.257468 0.473246 Ba\n0.266748 0.739619 0.627495 Ba\n0.233252 0.760381 0.127495 Ba\n0.766748 0.760381 0.372505 Ba\n0.733252 0.739619 0.872505 Ba\n0.733252 0.260381 0.372505 Ba\n0.766748 0.239619 0.872505 Ba\n0.233252 0.239619 0.627495 Ba\n0.266748 0.260381 0.127495 Ba\n0.281634 0.584341 0.878308 Ba\n0.218366 0.915659 0.378308 Ba\n0.781634 0.915659 0.121692 Ba\n0.718366 0.584341 0.621692 Ba\n0.718366 0.415659 0.121692 Ba\n0.781634 0.084341 0.621692 Ba\n0.218366 0.084341 0.878308 Ba\n0.281634 0.415659 0.378308 Ba\n0.000000 0.444865 0.750000 Ba\n0.500000 0.055135 0.250000 Ba\n0.000000 0.555135 0.250000 Ba\n0.500000 0.944865 0.750000 Ba\n0.000000 0.937246 0.750000 Hf\n0.500000 0.562754 0.250000 Hf\n0.000000 0.062754 0.250000 Hf\n0.500000 0.437246 0.750000 Hf\n0.129538 0.763395 0.782013 N\n0.370462 0.736605 0.282013 N\n0.629538 0.736605 0.217987 N\n0.870462 0.763395 0.717987 N\n0.870462 0.236605 0.217987 N\n0.629538 0.263395 0.717987 N\n0.370462 0.263395 0.782013 N\n0.129538 0.236605 0.282013 N\n0.165376 0.528408 0.514394 N\n0.334624 0.971592 0.014394 N\n0.665376 0.971592 0.485606 N\n0.834624 0.528408 0.985606 N\n0.834624 0.471592 0.485606 N\n0.665376 0.028408 0.985606 N\n0.334624 0.028408 0.514394 N\n0.165376 0.471592 0.014394 N\n0.476343 0.608966 0.640876 N\n0.023657 0.891034 0.140876 N\n0.976343 0.891034 0.359124 N\n0.523657 0.608966 0.859124 N\n0.523657 0.391034 0.359124 N\n0.976343 0.108966 0.859124 N\n0.023657 0.108966 0.640876 N\n0.476343 0.391034 0.140876 N\n",
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"formula_full": "Ba28 Hf4 N24",
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{
"id": "mp-21996",
"created_at": "2022-09-04T14:41:10.036441Z",
"structure_string": "Na40 Ni8 O32\n1.0\n5.983789 0.000000 0.000000\n0.000000 10.340069 0.000000\n0.000000 0.000000 18.051117\nNa Ni O\n40 8 32\ndirect\n0.104382 0.420065 0.751389 Na\n0.428088 0.296709 0.638590 Na\n0.571912 0.203291 0.138590 Na\n0.071912 0.796709 0.361410 Na\n0.071912 0.296709 0.138590 Na\n0.571912 0.703291 0.361410 Na\n0.428088 0.796709 0.861410 Na\n0.928088 0.203291 0.638590 Na\n0.899807 0.829167 0.171197 Na\n0.399807 0.170833 0.328803 Na\n0.600193 0.329167 0.828803 Na\n0.100193 0.670833 0.671197 Na\n0.100193 0.170833 0.828803 Na\n0.600193 0.829167 0.671197 Na\n0.399807 0.670833 0.171197 Na\n0.899807 0.329167 0.328803 Na\n0.915225 0.156997 0.001430 Na\n0.415225 0.843003 0.498570 Na\n0.584775 0.656997 0.998570 Na\n0.084775 0.343003 0.501430 Na\n0.084775 0.843003 0.998570 Na\n0.584775 0.156997 0.501430 Na\n0.415225 0.343003 0.001430 Na\n0.915225 0.656997 0.498570 Na\n0.922696 0.939299 0.565806 Na\n0.395618 0.920065 0.248611 Na\n0.604382 0.579935 0.748611 Na\n0.928088 0.703291 0.861410 Na\n0.104382 0.920065 0.748611 Na\n0.604382 0.079935 0.751389 Na\n0.395618 0.420065 0.251389 Na\n0.895618 0.579935 0.248611 Na\n0.922696 0.439299 0.934194 Na\n0.422696 0.560701 0.565806 Na\n0.577304 0.939299 0.065806 Na\n0.077304 0.060701 0.434194 Na\n0.077304 0.560701 0.065806 Na\n0.577304 0.439299 0.434194 Na\n0.422696 0.060701 0.934194 Na\n0.895618 0.079935 0.251389 Na\n0.824347 0.460834 0.623950 Ni\n0.324347 0.539166 0.876050 Ni\n0.675653 0.960834 0.376050 Ni\n0.175653 0.039166 0.123950 Ni\n0.175653 0.539166 0.376050 Ni\n0.675653 0.460834 0.123950 Ni\n0.324347 0.039166 0.623950 Ni\n0.824347 0.960834 0.876050 Ni\n0.861595 0.048038 0.120597 O\n0.361595 0.951962 0.379403 O\n0.638405 0.548038 0.879403 O\n0.138405 0.451962 0.620597 O\n0.138405 0.951962 0.879403 O\n0.638405 0.048038 0.620597 O\n0.361595 0.451962 0.120597 O\n0.861595 0.548038 0.379403 O\n0.804837 0.367718 0.045386 O\n0.304837 0.632282 0.454614 O\n0.695163 0.867718 0.954614 O\n0.195163 0.132282 0.545386 O\n0.195163 0.632282 0.954614 O\n0.695163 0.367718 0.545386 O\n0.304837 0.132282 0.045386 O\n0.804837 0.867718 0.454614 O\n0.735315 0.372321 0.712066 O\n0.235315 0.627679 0.787934 O\n0.764685 0.872321 0.287934 O\n0.264685 0.127679 0.212066 O\n0.264685 0.627679 0.287934 O\n0.764685 0.372321 0.212066 O\n0.235315 0.127679 0.712066 O\n0.735315 0.872321 0.787934 O\n0.737587 0.137803 0.874619 O\n0.237587 0.862197 0.625381 O\n0.762413 0.637803 0.125381 O\n0.262413 0.362197 0.374619 O\n0.262413 0.862197 0.125381 O\n0.762413 0.137803 0.374619 O\n0.237587 0.362197 0.874619 O\n0.737587 0.637803 0.625381 O\n",
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{
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"created_at": "2022-09-04T14:44:25.903494Z",
"structure_string": "Li12 Mn4 B8 O24\n1.0\n2.499730 -0.078841 7.374346\n6.516484 5.248186 0.078855\n-6.432735 5.127905 -0.206555\nLi Mn B O\n12 4 8 24\ndirect\n0.067443 0.582764 0.304205 Li\n0.067472 0.082730 0.804265 Li\n0.932565 0.417217 0.695824 Li\n0.932577 0.917290 0.195773 Li\n0.381444 0.545594 0.116337 Li\n0.381498 0.045608 0.616400 Li\n0.618474 0.454408 0.883651 Li\n0.618610 0.954425 0.383614 Li\n0.717050 0.661636 0.169688 Li\n0.717131 0.161632 0.669749 Li\n0.282943 0.338347 0.830297 Li\n0.282939 0.838448 0.330286 Li\n0.722628 0.831207 0.750476 Mn\n0.277189 0.168834 0.249404 Mn\n0.722789 0.331358 0.250557 Mn\n0.277351 0.668494 0.749380 Mn\n0.617147 0.154361 0.985210 B\n0.617074 0.654365 0.485151 B\n0.382863 0.845565 0.014779 B\n0.382917 0.345606 0.514811 B\n0.055270 0.672258 0.990048 B\n0.055219 0.172218 0.490015 B\n0.944769 0.327825 0.010062 B\n0.944751 0.827754 0.509958 B\n0.250027 0.391964 0.372846 O\n0.249884 0.891744 0.872854 O\n0.749941 0.607967 0.627085 O\n0.749998 0.108212 0.127194 O\n0.120650 0.226979 0.040544 O\n0.120623 0.726973 0.540481 O\n0.879347 0.773018 0.959454 O\n0.879325 0.273038 0.459480 O\n0.587424 0.557815 0.326947 O\n0.587489 0.057731 0.826974 O\n0.412552 0.442246 0.673016 O\n0.412574 0.942287 0.172993 O\n0.520134 0.319907 0.019737 O\n0.520146 0.819906 0.519786 O\n0.479862 0.680058 0.980213 O\n0.479869 0.180073 0.480234 O\n0.156072 0.691101 0.157289 O\n0.156024 0.190967 0.657224 O\n0.843940 0.309128 0.842869 O\n0.843962 0.808909 0.342723 O\n0.871859 0.440042 0.137222 O\n0.871765 0.939970 0.637106 O\n0.128222 0.559985 0.862912 O\n0.128199 0.060037 0.362878 O\n",
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{
"id": "mp-777585",
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"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n0.050399 5.243051 -0.000167\n-9.030744 -0.044388 6.645018\n9.031045 0.043956 6.645412\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.236916 0.913748 0.836313 Na\n0.236919 0.413687 0.336245 Na\n0.243199 0.879201 0.125942 Na\n0.243500 0.379196 0.625962 Na\n0.243298 0.124041 0.370783 Na\n0.243590 0.624021 0.870800 Na\n0.751513 0.876556 0.626615 Na\n0.751573 0.376557 0.126585 Na\n0.751562 0.123411 0.873448 Na\n0.751511 0.623384 0.373446 Na\n0.780235 0.197057 0.553036 Fe\n0.780167 0.697005 0.052988 Fe\n0.215711 0.301425 0.948568 Fe\n0.215152 0.801444 0.448564 Fe\n0.715671 0.913590 0.336439 P\n0.715791 0.413558 0.836464 P\n0.297345 0.083505 0.666465 P\n0.297343 0.583514 0.166482 P\n0.726438 0.343087 0.406914 C\n0.726436 0.843090 0.906918 C\n0.265657 0.662619 0.587379 C\n0.266337 0.162639 0.087359 C\n0.294768 0.093631 0.156368 O\n0.294666 0.593630 0.656367 O\n0.949186 0.311917 0.438069 O\n0.949177 0.811913 0.938065 O\n0.522126 0.301285 0.448707 O\n0.522124 0.801274 0.948699 O\n0.172979 0.160092 0.589880 O\n0.172972 0.660102 0.089891 O\n0.419639 0.894502 0.355489 O\n0.419723 0.394502 0.855491 O\n0.593043 0.090215 0.659769 O\n0.593045 0.590283 0.159825 O\n0.856210 0.837330 0.412651 O\n0.856706 0.337404 0.912592 O\n0.458944 0.711185 0.538813 O\n0.460024 0.211198 0.038802 O\n0.042435 0.694860 0.555138 O\n0.043097 0.194875 0.055124 O\n0.708080 0.914425 0.835579 O\n0.708073 0.414424 0.335573 O\n0.783269 0.863270 0.197251 O\n0.783212 0.363206 0.697245 O\n0.783386 0.052777 0.386761 O\n0.783242 0.552773 0.886774 O\n0.210851 0.942329 0.619994 O\n0.211203 0.442315 0.119940 O\n0.211202 0.130059 0.807670 O\n0.210903 0.629980 0.307667 O\n",
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{
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"id": "mp-1246631",
"created_at": "2022-09-04T14:41:27.347195Z",
"structure_string": "Li6 V12 N22\n1.0\n10.552370 0.000000 0.000000\n0.000000 10.552370 0.000000\n0.000000 0.000000 5.200614\nLi V N\n6 12 22\ndirect\n0.308439 0.808439 0.856708 Li\n0.691561 0.191561 0.856708 Li\n0.191561 0.308439 0.856708 Li\n0.808439 0.691561 0.856708 Li\n0.500000 0.500000 0.874111 Li\n0.000000 0.000000 0.874111 Li\n0.424869 0.287413 0.553191 V\n0.575131 0.712587 0.553191 V\n0.075131 0.787413 0.553191 V\n0.924869 0.212587 0.553191 V\n0.287413 0.575131 0.553191 V\n0.712587 0.424869 0.553191 V\n0.787413 0.924869 0.553191 V\n0.212587 0.075131 0.553191 V\n0.881057 0.381057 0.076725 V\n0.118943 0.618943 0.076725 V\n0.618943 0.881057 0.076725 V\n0.381057 0.118943 0.076725 V\n0.323976 0.416513 0.651938 N\n0.676024 0.583487 0.651938 N\n0.176024 0.916513 0.651938 N\n0.823976 0.083487 0.651938 N\n0.416513 0.676024 0.651938 N\n0.583487 0.323976 0.651938 N\n0.916513 0.823976 0.651938 N\n0.083487 0.176024 0.651938 N\n0.427950 0.266315 0.214740 N\n0.572050 0.733685 0.214740 N\n0.072050 0.766315 0.214740 N\n0.927950 0.233685 0.214740 N\n0.266315 0.572050 0.214740 N\n0.733685 0.427950 0.214740 N\n0.766315 0.927950 0.214740 N\n0.233685 0.072050 0.214740 N\n0.852076 0.352076 0.721616 N\n0.147924 0.647924 0.721616 N\n0.647924 0.852076 0.721616 N\n0.352076 0.147924 0.721616 N\n0.500000 0.000000 0.104852 N\n0.000000 0.500000 0.104852 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"V",
"N"
],
"chemical_system": "Li-N-V",
"density": 2.7558726622355785,
"density_atomic": 0.06907252772984504,
"volume": 579.1014360506267,
"volume_molar": 8.71857590553753,
"formula_full": "Li6 V12 N22",
"formula_reduced": "Li3V6N11",
"formula_anonymous": "A3B6C11",
"energy": -337.16968380000003,
"energy_per_atom": -8.429242095000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.2276838,
"band_gap": 0.7609000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.035000Z",
"spacegroup": 100
}
]
}