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{
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{
"id": "mp-1173733",
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"structure_string": "Na4 Al4 Si6 H8 O24\n1.0\n6.062210 0.450110 2.642124\n2.414368 9.557204 1.079089\n-0.706686 0.205700 9.850363\nNa Al Si H O\n4 4 6 8 24\ndirect\n0.128560 0.057540 0.438913 Na\n0.432227 0.439384 0.941215 Na\n0.818268 0.557232 0.060901 Na\n0.624227 0.939009 0.558307 Na\n0.244726 0.192933 0.074131 Al\n0.567404 0.692716 0.425129 Al\n0.677915 0.081759 0.806289 Al\n0.735435 0.581539 0.693695 Al\n0.001830 0.999559 0.996459 Si\n0.999389 0.426603 0.312743 Si\n0.246777 0.501522 0.504009 Si\n0.563111 0.926925 0.187413 Si\n0.686698 0.311981 0.575077 Si\n0.511047 0.811945 0.924327 Si\n0.137877 0.111582 0.713859 H\n0.114972 0.783786 0.385411 H\n0.104121 0.610913 0.786228 H\n0.278028 0.213033 0.623382 H\n0.507819 0.374986 0.213477 H\n0.151285 0.712963 0.878179 H\n0.749485 0.283405 0.115536 H\n0.972320 0.875957 0.286383 H\n0.028254 0.136043 0.056941 O\n0.120404 0.366248 0.149748 O\n0.031378 0.542069 0.648859 O\n0.368465 0.078788 0.194818 O\n0.193359 0.443140 0.373428 O\n0.250595 0.122467 0.620899 O\n0.123178 0.621725 0.879525 O\n0.331868 0.638262 0.441762 O\n0.444957 0.363431 0.540204 O\n0.628855 0.376577 0.123716 O\n0.446079 0.207287 0.913763 O\n0.234706 0.860510 0.959540 O\n0.558417 0.812167 0.079296 O\n0.517891 0.866400 0.350449 O\n0.740493 0.144399 0.624834 O\n0.610774 0.705917 0.585229 O\n0.682094 0.417512 0.691075 O\n0.809608 0.577197 0.304870 O\n0.616148 0.644258 0.874977 O\n0.888887 0.310417 0.419821 O\n0.819412 0.941023 0.128051 O\n0.619194 0.918577 0.808348 O\n0.928461 0.041000 0.852332 O\n0.002998 0.877311 0.376454 O\n",
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],
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"volume": 577.4715063999301,
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"formula_full": "Na4 Al4 Si6 H8 O24",
"formula_reduced": "Na2Al2Si3(HO3)4",
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"updated_at": "2021-11-28T01:37:43.181000Z",
"spacegroup": 9
},
{
"id": "mp-1106080",
"created_at": "2022-09-04T14:46:51.917994Z",
"structure_string": "Ba6 Ir2 C6 N6\n1.0\n4.662322 -8.075379 0.000000\n4.662322 8.075379 0.000000\n0.000000 0.000000 5.850409\nBa Ir C N\n6 2 6 6\ndirect\n0.306391 0.928461 0.250000 Ba\n0.622070 0.693609 0.250000 Ba\n0.071539 0.377930 0.250000 Ba\n0.693609 0.071539 0.750000 Ba\n0.377930 0.306391 0.750000 Ba\n0.928461 0.622070 0.750000 Ba\n0.666667 0.333333 0.250000 Ir\n0.333333 0.666667 0.750000 Ir\n0.446382 0.298592 0.250000 C\n0.852210 0.553618 0.250000 C\n0.701408 0.147790 0.250000 C\n0.553618 0.701408 0.750000 C\n0.147790 0.446382 0.750000 C\n0.298592 0.852210 0.750000 C\n0.302383 0.272731 0.250000 N\n0.970348 0.697617 0.250000 N\n0.727269 0.029652 0.250000 N\n0.697617 0.727269 0.750000 N\n0.029652 0.302383 0.750000 N\n0.272731 0.970348 0.750000 N\n",
"nsites": 20,
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"elements": [
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"C",
"N"
],
"chemical_system": "Ba-C-Ir-N",
"density": 5.143294141168917,
"density_atomic": 0.045399241068608494,
"volume": 440.53599860348965,
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"formula_full": "Ba6 Ir2 C6 N6",
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"energy": -149.04693476,
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"spacegroup": 176
},
{
"id": "mp-555735",
"created_at": "2022-09-04T14:46:51.918981Z",
"structure_string": "Ca4 Ir4 O12\n1.0\n5.356016 0.000000 0.000000\n0.000000 5.691500 0.000000\n0.000000 0.000000 7.736881\nCa Ir O\n4 4 12\ndirect\n0.519786 0.065585 0.250000 Ca\n0.480214 0.934415 0.750000 Ca\n0.980214 0.565585 0.250000 Ca\n0.019786 0.434415 0.750000 Ca\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.311431 0.195374 0.946361 O\n0.609229 0.542749 0.750000 O\n0.390771 0.457251 0.250000 O\n0.811431 0.304626 0.446361 O\n0.811431 0.304626 0.053639 O\n0.688569 0.804626 0.053639 O\n0.188569 0.695374 0.553639 O\n0.109229 0.957251 0.250000 O\n0.688569 0.804626 0.446361 O\n0.188569 0.695374 0.946361 O\n0.311431 0.195374 0.553639 O\n0.890771 0.042749 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.893818336518871,
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"volume": 235.8492627321254,
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"formula_full": "Ca4 Ir4 O12",
"formula_reduced": "CaIrO3",
"formula_anonymous": "ABC3",
"energy": -144.30075426,
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"updated_at": "2021-11-28T01:38:23.846000Z",
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},
{
"id": "mp-1104062",
"created_at": "2022-09-04T14:46:51.922335Z",
"structure_string": "Sr2 Ga4 Se8\n1.0\n3.169681 -5.529307 0.000000\n3.169681 5.529307 0.000000\n0.000000 0.000000 11.192422\nSr Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Sr\n0.500000 0.500000 0.250000 Sr\n0.762022 0.240027 0.500000 Ga\n0.237978 0.759973 0.500000 Ga\n0.759973 0.237978 0.000000 Ga\n0.240027 0.762022 0.000000 Ga\n0.349485 0.186043 0.500000 Se\n0.650515 0.813957 0.500000 Se\n0.813957 0.650515 0.000000 Se\n0.186043 0.349485 0.000000 Se\n0.500000 0.000000 0.832704 Se\n0.000000 0.500000 0.667296 Se\n0.500000 0.000000 0.167296 Se\n0.000000 0.500000 0.332704 Se\n",
"nsites": 14,
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"elements": [
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"Ga",
"Se"
],
"chemical_system": "Ga-Se-Sr",
"density": 4.595824141551528,
"density_atomic": 0.03568516451970647,
"volume": 392.31989507204764,
"volume_molar": 16.875754507659295,
"formula_full": "Sr2 Ga4 Se8",
"formula_reduced": "Sr(GaSe2)2",
"formula_anonymous": "AB2C4",
"energy": -61.99814664,
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"updated_at": "2021-11-28T01:37:36.529000Z",
"spacegroup": 66
},
{
"id": "mp-1076961",
"created_at": "2022-09-04T14:46:51.929685Z",
"structure_string": "Er2 Ge1 Rh3\n1.0\n4.258767 -2.797767 0.000000\n4.258767 2.797767 0.000000\n2.420794 0.000000 4.483787\nEr Ge Rh\n2 1 3\ndirect\n0.629234 0.629234 0.629234 Er\n0.370766 0.370766 0.370766 Er\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n",
"nsites": 6,
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"elements": [
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],
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"density": 11.125399056416478,
"density_atomic": 0.05615402069949234,
"volume": 106.84898294476433,
"volume_molar": 10.7243269226035,
"formula_full": "Er2 Ge1 Rh3",
"formula_reduced": "Er2GeRh3",
"formula_anonymous": "AB2C3",
"energy": -41.34439397,
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},
{
"id": "mp-1246799",
"created_at": "2022-09-04T14:46:51.935076Z",
"structure_string": "Sr16 Ru4 N16\n1.0\n10.695410 0.000000 0.000000\n0.000000 4.124032 0.000000\n0.000000 0.000000 16.312772\nSr Ru N\n16 4 16\ndirect\n0.588192 0.250000 0.919490 Sr\n0.088192 0.250000 0.580510 Sr\n0.411808 0.750000 0.080510 Sr\n0.911808 0.750000 0.419490 Sr\n0.646094 0.250000 0.519946 Sr\n0.146094 0.250000 0.980054 Sr\n0.353906 0.750000 0.480054 Sr\n0.853906 0.750000 0.019946 Sr\n0.714752 0.250000 0.734464 Sr\n0.214752 0.250000 0.765536 Sr\n0.285248 0.750000 0.265536 Sr\n0.785248 0.750000 0.234464 Sr\n0.042115 0.250000 0.172046 Sr\n0.542115 0.250000 0.327954 Sr\n0.957885 0.750000 0.827954 Sr\n0.457885 0.750000 0.672046 Sr\n0.629204 0.250000 0.129527 Ru\n0.129204 0.250000 0.370473 Ru\n0.370796 0.750000 0.870473 Ru\n0.870796 0.750000 0.629527 Ru\n0.302098 0.250000 0.366283 N\n0.802098 0.250000 0.133717 N\n0.697902 0.750000 0.633717 N\n0.197902 0.750000 0.866283 N\n0.940670 0.250000 0.917855 N\n0.440670 0.250000 0.582145 N\n0.059330 0.750000 0.082145 N\n0.559330 0.750000 0.417855 N\n0.972136 0.250000 0.324377 N\n0.472136 0.250000 0.175623 N\n0.027864 0.750000 0.675623 N\n0.527864 0.750000 0.824377 N\n0.819112 0.250000 0.888636 N\n0.319112 0.250000 0.611364 N\n0.180888 0.750000 0.111364 N\n0.680888 0.750000 0.388636 N\n",
"nsites": 36,
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],
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"volume": 719.5272235154813,
"volume_molar": 12.036372835172806,
"formula_full": "Sr16 Ru4 N16",
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"formula_anonymous": "AB4C4",
"energy": -216.51153219000005,
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"spacegroup": 62
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{
"id": "mp-689946",
"created_at": "2022-09-04T14:46:51.940288Z",
"structure_string": "Cr8 O21\n1.0\n5.458301 0.000000 0.000000\n-1.508595 -6.577611 0.000000\n0.566352 3.300442 -12.446803\nCr O\n8 21\ndirect\n0.734701 0.677692 0.527899 Cr\n0.858849 0.712191 0.073814 Cr\n0.653390 0.613316 0.748896 Cr\n0.300235 0.862152 0.903571 Cr\n0.699765 0.137848 0.096429 Cr\n0.141151 0.287809 0.926186 Cr\n0.346610 0.386684 0.251104 Cr\n0.265299 0.322308 0.472101 Cr\n0.908662 0.047203 0.055289 O\n0.634034 0.911638 0.219767 O\n0.374680 0.296940 0.381970 O\n0.831553 0.412243 0.076535 O\n0.022909 0.459130 0.421592 O\n0.368874 0.486415 0.803327 O\n0.846686 0.397897 0.825850 O\n0.189050 0.036827 0.580951 O\n0.153314 0.602103 0.174150 O\n0.760832 0.863738 0.741126 O\n0.625320 0.703060 0.618030 O\n0.500000 0.500000 0.500000 O\n0.436982 0.180549 0.023348 O\n0.631126 0.513585 0.196673 O\n0.810950 0.963173 0.419049 O\n0.239168 0.136262 0.258874 O\n0.168447 0.587757 0.923465 O\n0.977091 0.540870 0.578408 O\n0.365966 0.088362 0.780233 O\n0.563018 0.819451 0.976652 O\n0.091338 0.952797 0.944711 O\n",
"nsites": 29,
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"density": 2.794204315493024,
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"formula_full": "Cr8 O21",
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"spacegroup": 2
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{
"id": "mp-1184581",
"created_at": "2022-09-04T14:46:52.954737Z",
"structure_string": "Hf1 Mn1 Ir2\n1.0\n0.000000 3.179219 3.179219\n3.179219 0.000000 3.179219\n3.179219 3.179219 0.000000\nHf Mn Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 4,
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"elements": [
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"density": 15.964278059753386,
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"volume": 64.26748893070311,
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"formula_full": "Hf1 Mn1 Ir2",
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{
"id": "mp-1200025",
"created_at": "2022-09-04T14:46:51.946451Z",
"structure_string": "Ca4 Be4 P4 O20\n1.0\n7.760291 0.000000 0.000000\n0.000000 4.914742 0.000000\n0.000000 0.044354 9.791164\nCa Be P O\n4 4 4 20\ndirect\n0.382367 0.997073 0.170115 Ca\n0.882367 0.002927 0.329885 Ca\n0.617633 0.002927 0.829885 Ca\n0.117633 0.997073 0.670115 Ca\n0.086475 0.539731 0.162004 Be\n0.586475 0.460269 0.337996 Be\n0.913525 0.460269 0.837996 Be\n0.413525 0.539731 0.662004 Be\n0.231528 0.469597 0.417505 P\n0.731528 0.530403 0.082495 P\n0.768472 0.530403 0.582495 P\n0.268472 0.469597 0.917505 P\n0.102723 0.244511 0.456637 O\n0.602723 0.755489 0.043363 O\n0.897277 0.755489 0.543363 O\n0.397277 0.244511 0.956637 O\n0.218394 0.644704 0.043062 O\n0.718394 0.355296 0.456938 O\n0.781606 0.355296 0.956938 O\n0.281606 0.644704 0.543062 O\n0.156617 0.669302 0.307456 O\n0.656617 0.330698 0.192544 O\n0.843383 0.330698 0.692544 O\n0.343383 0.669302 0.807456 O\n0.395651 0.332463 0.357393 O\n0.895651 0.667537 0.142607 O\n0.604349 0.667537 0.642607 O\n0.104349 0.332463 0.857393 O\n0.094085 0.214320 0.186188 O\n0.594085 0.785680 0.313812 O\n0.905915 0.785680 0.813812 O\n0.405915 0.214320 0.686188 O\n",
"nsites": 32,
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"formula_full": "Ca4 Be4 P4 O20",
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{
"id": "mp-768236",
"created_at": "2022-09-04T14:46:51.951127Z",
"structure_string": "Li4 Fe4 B8 O20\n1.0\n9.590862 0.000000 0.000000\n0.000000 5.717536 0.000000\n0.000000 1.910048 6.686149\nLi Fe B O\n4 4 8 20\ndirect\n0.425447 0.686648 0.782052 Li\n0.074553 0.186648 0.782052 Li\n0.925447 0.813352 0.217948 Li\n0.574553 0.313352 0.217948 Li\n0.828971 0.783358 0.753903 Fe\n0.671029 0.283358 0.753903 Fe\n0.328971 0.716642 0.246097 Fe\n0.171029 0.216642 0.246097 Fe\n0.118183 0.670736 0.914830 B\n0.381817 0.170736 0.914830 B\n0.093106 0.744269 0.548204 B\n0.593106 0.755731 0.451796 B\n0.406894 0.244269 0.548204 B\n0.906894 0.255731 0.451796 B\n0.618183 0.829264 0.085170 B\n0.881817 0.329264 0.085170 B\n0.704839 0.929849 0.926491 O\n0.996511 0.786356 0.931947 O\n0.795161 0.429849 0.926491 O\n0.503489 0.286356 0.931947 O\n0.168592 0.653423 0.728369 O\n0.667884 0.658155 0.623416 O\n0.331408 0.153423 0.728369 O\n0.951789 0.738187 0.538558 O\n0.832116 0.158155 0.623416 O\n0.451789 0.761813 0.461442 O\n0.548211 0.238187 0.538558 O\n0.167884 0.841845 0.376584 O\n0.048211 0.261813 0.461442 O\n0.668592 0.846577 0.271631 O\n0.332116 0.341845 0.376584 O\n0.831408 0.346577 0.271631 O\n0.496511 0.713644 0.068053 O\n0.204839 0.570151 0.073509 O\n0.003489 0.213644 0.068053 O\n0.295161 0.070151 0.073509 O\n",
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"elements": [
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],
"chemical_system": "B-Fe-Li-O",
"density": 2.978389621092128,
"density_atomic": 0.09818833604990378,
"volume": 366.6423268615446,
"volume_molar": 6.133254724817085,
"formula_full": "Li4 Fe4 B8 O20",
"formula_reduced": "LiFeB2O5",
"formula_anonymous": "ABC2D5",
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"energy_per_atom": -7.830943175833334,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -259.14995433,
"band_gap": 2.1979999999999995,
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"updated_at": "2021-11-28T01:37:41.973000Z",
"spacegroup": 14
},
{
"id": "mp-1217753",
"created_at": "2022-09-04T14:46:51.956204Z",
"structure_string": "Tb3 Mn3 Ga2 Ge1\n1.0\n3.521609 -6.099606 0.000000\n3.521609 6.099606 0.000000\n0.000000 0.000000 4.170514\nTb Mn Ga Ge\n3 3 2 1\ndirect\n0.247902 0.331791 0.500000 Tb\n0.083889 0.752098 0.500000 Tb\n0.668209 0.916111 0.500000 Tb\n0.898834 0.329267 0.000000 Mn\n0.430433 0.101166 0.000000 Mn\n0.670733 0.569567 0.000000 Mn\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ge\n",
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Ge-Mn-Tb",
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"density_atomic": 0.05023194705391537,
"volume": 179.1688462790432,
"volume_molar": 11.988666801102228,
"formula_full": "Tb3 Mn3 Ga2 Ge1",
"formula_reduced": "Tb3Mn3Ga2Ge",
"formula_anonymous": "AB2C3D3",
"energy": -55.22423128,
"energy_per_atom": -6.136025697777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -55.22423128,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.949000Z",
"spacegroup": 174
},
{
"id": "mp-1217318",
"created_at": "2022-09-04T14:46:51.963985Z",
"structure_string": "Th1 Mn3 Ni2\n1.0\n2.508355 -4.344599 0.000000\n2.508355 4.344599 0.000000\n0.000000 0.000000 4.137258\nTh Mn Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-Ni-Th",
"density": 9.469625517930478,
"density_atomic": 0.06653803199017146,
"volume": 90.17399253537104,
"volume_molar": 9.050674598986562,
"formula_full": "Th1 Mn3 Ni2",
"formula_reduced": "ThMn3Ni2",
"formula_anonymous": "AB2C3",
"energy": -46.82134962,
"energy_per_atom": -7.80355827,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:39.304000Z",
"spacegroup": 191
}
]
}