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{
"id": "mp-1226190",
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{
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{
"id": "mp-753927",
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"structure_string": "Mg16 Mn6 O22\n1.0\n-2.160349 0.000009 -2.160349\n-2.153533 4.305977 2.153516\n17.366428 15.205645 -15.206145\nMg Mn O\n16 6 22\ndirect\n0.090100 0.363164 0.180375 Mg\n0.590096 0.863190 0.180365 Mg\n0.682527 0.227785 0.365070 Mg\n0.182528 0.727766 0.365078 Mg\n0.545884 0.182220 0.091971 Mg\n0.045882 0.682145 0.091970 Mg\n0.226775 0.408698 0.453482 Mg\n0.726772 0.908684 0.453485 Mg\n0.319603 0.773423 0.639137 Mg\n0.819600 0.273399 0.639140 Mg\n0.453251 0.817511 0.906315 Mg\n0.953247 0.317449 0.906314 Mg\n0.364122 0.454725 0.728197 Mg\n0.864123 0.954721 0.728198 Mg\n0.908720 0.636147 0.817253 Mg\n0.408719 0.136152 0.817252 Mg\n0.635772 0.545624 0.272770 Mn\n0.499674 0.500015 0.999324 Mn\n0.773146 0.590937 0.546136 Mn\n0.136333 0.045433 0.272711 Mn\n0.999975 0.999853 0.999346 Mn\n0.272996 0.091095 0.546117 Mn\n0.386439 0.795411 0.772726 O\n0.886438 0.295415 0.772726 O\n0.024314 0.342039 0.048756 O\n0.524343 0.842009 0.048767 O\n0.748331 0.248845 0.496694 O\n0.248354 0.748826 0.496702 O\n0.567994 0.522678 0.136211 O\n0.067995 0.022677 0.136207 O\n0.704636 0.568231 0.409241 O\n0.204635 0.068231 0.409240 O\n0.160867 0.387585 0.321894 O\n0.660900 0.887588 0.321900 O\n0.611671 0.203337 0.223556 O\n0.111640 0.703336 0.223550 O\n0.297827 0.433246 0.595551 O\n0.797805 0.933258 0.595543 O\n0.975044 0.657705 0.949906 O\n0.475068 0.157676 0.949917 O\n0.841891 0.614005 0.683638 O\n0.341890 0.114004 0.683639 O\n0.431035 0.476880 0.861814 O\n0.931036 0.976880 0.861811 O\n",
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"formula_full": "Mg16 Mn6 O22",
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"spacegroup": 166
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{
"id": "mp-570291",
"created_at": "2022-09-04T14:47:17.724169Z",
"structure_string": "Dy1 Ga3\n1.0\n4.271000 0.000000 0.000000\n0.000000 4.271000 0.000000\n0.000000 0.000000 4.271000\nDy Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n",
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"density": 7.92166955669163,
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"volume": 77.909194511,
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"formula_full": "Dy1 Ga3",
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"energy": -15.84102424,
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{
"id": "mp-1224943",
"created_at": "2022-09-04T14:47:17.726437Z",
"structure_string": "K8 P4 H12 S4 O32\n1.0\n7.511260 0.000000 0.000000\n0.244406 9.634989 0.000000\n0.371159 0.271316 11.255215\nK P H S O\n8 4 12 4 32\ndirect\n0.700903 0.409327 0.800305 K\n0.198047 0.099336 0.196542 K\n0.299097 0.590673 0.199695 K\n0.801953 0.900664 0.803458 K\n0.810727 0.395725 0.303379 K\n0.303614 0.091682 0.698574 K\n0.189273 0.604275 0.696621 K\n0.696386 0.908318 0.301426 K\n0.695319 0.666231 0.576643 P\n0.304681 0.333769 0.423357 P\n0.710458 0.162301 0.076189 P\n0.289542 0.837699 0.923811 P\n0.497089 0.326315 0.063013 H\n0.937387 0.168199 0.942900 H\n0.502911 0.673685 0.936987 H\n0.062613 0.831801 0.057100 H\n0.921380 0.665715 0.444880 H\n0.478671 0.827664 0.558389 H\n0.078620 0.334285 0.555120 H\n0.521329 0.172336 0.441611 H\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.198456 0.829939 0.427377 S\n0.801544 0.170061 0.572623 S\n0.208898 0.333421 0.927037 S\n0.791102 0.666579 0.072963 S\n0.787913 0.646947 0.448217 O\n0.273701 0.852818 0.545647 O\n0.212087 0.353053 0.551783 O\n0.726299 0.147182 0.454353 O\n0.552524 0.062297 0.083156 O\n0.051276 0.437611 0.912856 O\n0.447476 0.937703 0.916844 O\n0.948724 0.562389 0.087144 O\n0.540155 0.563527 0.586008 O\n0.043800 0.936157 0.411797 O\n0.459845 0.436473 0.413992 O\n0.956200 0.063843 0.588203 O\n0.826447 0.653669 0.674287 O\n0.328792 0.850740 0.329009 O\n0.173553 0.346331 0.325713 O\n0.671208 0.149260 0.670991 O\n0.803297 0.147910 0.947600 O\n0.284555 0.353090 0.045634 O\n0.196703 0.852090 0.052400 O\n0.715445 0.646910 0.954366 O\n0.628106 0.317355 0.080330 O\n0.136081 0.191318 0.919636 O\n0.371894 0.682645 0.919670 O\n0.863919 0.808682 0.080364 O\n0.840837 0.144477 0.173953 O\n0.338286 0.358218 0.829015 O\n0.159163 0.855523 0.826047 O\n0.661714 0.641782 0.170985 O\n0.610969 0.820326 0.575365 O\n0.123904 0.688264 0.423714 O\n0.389031 0.179674 0.424635 O\n0.876096 0.311736 0.576286 O\n",
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"spacegroup": 2
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{
"id": "mp-5611",
"created_at": "2022-09-04T14:47:17.728381Z",
"structure_string": "Ba4 U4 O16\n1.0\n5.883555 0.000000 0.000000\n0.000000 8.214003 0.000000\n0.000000 0.000000 8.295277\nBa U O\n4 4 16\ndirect\n0.482934 0.194449 0.250000 Ba\n0.482934 0.305551 0.750000 Ba\n0.517066 0.694449 0.250000 Ba\n0.517066 0.805551 0.750000 Ba\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.116147 0.973299 0.750000 O\n0.116147 0.526701 0.250000 O\n0.883853 0.473299 0.750000 O\n0.883853 0.026701 0.250000 O\n0.144520 0.250000 0.500000 O\n0.855480 0.750000 0.000000 O\n0.855480 0.750000 0.500000 O\n0.144520 0.250000 0.000000 O\n0.295054 0.925235 0.069112 O\n0.295054 0.574765 0.930888 O\n0.704946 0.425235 0.430888 O\n0.704946 0.074765 0.569112 O\n0.704946 0.074765 0.930888 O\n0.704946 0.425235 0.069112 O\n0.295054 0.574765 0.569112 O\n0.295054 0.925235 0.430888 O\n",
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"formula_full": "Ba4 U4 O16",
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{
"id": "mp-1213665",
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"structure_string": "Eu16 Sb24\n1.0\n6.423661 0.000000 0.000000\n0.000000 13.146611 0.000000\n0.000000 13.118540 14.922412\nEu Sb\n16 24\ndirect\n0.950674 0.000000 0.750000 Eu\n0.049326 0.000000 0.250000 Eu\n0.550442 0.753268 0.751048 Eu\n0.449558 0.246732 0.248952 Eu\n0.550442 0.246732 0.748952 Eu\n0.449558 0.753268 0.251048 Eu\n0.930483 0.500000 0.750000 Eu\n0.069517 0.500000 0.250000 Eu\n0.751045 0.874073 0.002808 Eu\n0.248955 0.125927 0.997192 Eu\n0.751045 0.125927 0.497192 Eu\n0.248955 0.874073 0.502808 Eu\n0.745310 0.625072 0.501210 Eu\n0.254690 0.374928 0.498790 Eu\n0.745310 0.374928 0.998790 Eu\n0.254690 0.625072 0.001210 Eu\n0.938235 0.866017 0.160626 Sb\n0.061765 0.133983 0.839374 Sb\n0.938235 0.133983 0.339374 Sb\n0.061765 0.866017 0.660626 Sb\n0.748061 0.699356 0.929042 Sb\n0.251939 0.300644 0.070958 Sb\n0.748061 0.300644 0.570958 Sb\n0.251939 0.699356 0.429042 Sb\n0.754852 0.809479 0.569728 Sb\n0.245148 0.190521 0.430272 Sb\n0.754852 0.190521 0.930272 Sb\n0.245148 0.809479 0.069728 Sb\n0.431474 0.932957 0.847222 Sb\n0.568526 0.067043 0.152778 Sb\n0.431474 0.067043 0.652778 Sb\n0.568526 0.932957 0.347222 Sb\n0.914494 0.391039 0.149307 Sb\n0.085506 0.608961 0.850693 Sb\n0.914494 0.608961 0.350693 Sb\n0.085506 0.391039 0.649307 Sb\n0.415635 0.559352 0.656046 Sb\n0.584365 0.440648 0.343954 Sb\n0.415635 0.440648 0.843954 Sb\n0.584365 0.559352 0.156046 Sb\n",
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{
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"structure_string": "Mg4 Co4 Si4 O16\n1.0\n4.816366 0.000000 0.000000\n0.000000 6.091477 0.000000\n0.000000 0.000000 10.296332\nMg Co Si O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.498825 0.750000 0.775131 Co\n0.001175 0.750000 0.275131 Co\n0.501175 0.250000 0.224869 Co\n0.998825 0.250000 0.724869 Co\n0.927041 0.750000 0.594083 Si\n0.572959 0.750000 0.094083 Si\n0.072959 0.250000 0.405917 Si\n0.427041 0.250000 0.905917 Si\n0.265697 0.750000 0.590664 O\n0.234303 0.750000 0.090664 O\n0.734303 0.250000 0.409336 O\n0.765697 0.250000 0.909336 O\n0.723190 0.750000 0.946855 O\n0.776810 0.750000 0.446855 O\n0.276810 0.250000 0.053145 O\n0.223190 0.250000 0.553145 O\n0.776217 0.967287 0.661617 O\n0.723783 0.532713 0.161617 O\n0.223783 0.467287 0.338383 O\n0.276217 0.032713 0.838383 O\n0.223783 0.032713 0.338383 O\n0.276217 0.467287 0.838383 O\n0.776217 0.532713 0.661617 O\n0.723783 0.967287 0.161617 O\n",
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{
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{
"id": "mp-1214612",
"created_at": "2022-09-04T14:47:17.752001Z",
"structure_string": "Ba10 Mg2 Mn2 V8 Cl12 O28\n1.0\n5.819396 0.000000 0.000000\n0.000000 13.546752 0.000000\n0.000000 6.407882 14.685509\nBa Mg Mn V Cl O\n10 2 2 8 12 28\ndirect\n0.748517 0.771124 0.021952 Ba\n0.251483 0.228876 0.978048 Ba\n0.748517 0.228876 0.478048 Ba\n0.251483 0.771124 0.521952 Ba\n0.746003 0.500000 0.750000 Ba\n0.253997 0.500000 0.250000 Ba\n0.252355 0.764003 0.794418 Ba\n0.747645 0.235997 0.205582 Ba\n0.252355 0.235997 0.705582 Ba\n0.747645 0.764003 0.294418 Ba\n0.750100 0.000000 0.750000 Mg\n0.249900 0.000000 0.250000 Mg\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.749269 0.794819 0.651417 V\n0.250731 0.205181 0.348583 V\n0.749269 0.205181 0.848583 V\n0.250731 0.794819 0.151417 V\n0.247750 0.950739 0.905038 V\n0.752250 0.049261 0.094962 V\n0.247750 0.049261 0.594962 V\n0.752250 0.950739 0.405038 V\n0.756470 0.648404 0.513346 Cl\n0.243530 0.351596 0.486654 Cl\n0.756470 0.351596 0.986654 Cl\n0.243530 0.648404 0.013346 Cl\n0.768352 0.501888 0.136491 Cl\n0.231648 0.498112 0.863509 Cl\n0.768352 0.498112 0.363509 Cl\n0.231648 0.501888 0.636491 Cl\n0.755534 0.645060 0.888226 Cl\n0.244466 0.354940 0.111774 Cl\n0.755534 0.354940 0.611774 Cl\n0.244466 0.645060 0.388226 Cl\n0.748278 0.875919 0.528206 O\n0.251722 0.124081 0.471794 O\n0.748278 0.124081 0.971794 O\n0.251722 0.875919 0.028206 O\n0.516089 0.709350 0.678075 O\n0.483911 0.290650 0.321925 O\n0.516089 0.290650 0.821925 O\n0.483911 0.709350 0.178075 O\n0.994514 0.915829 0.359319 O\n0.005486 0.084171 0.640681 O\n0.994514 0.084171 0.140681 O\n0.005486 0.915829 0.859319 O\n0.746735 0.869373 0.716146 O\n0.253265 0.130627 0.283854 O\n0.746735 0.130627 0.783854 O\n0.253265 0.869373 0.216146 O\n0.984654 0.711520 0.677461 O\n0.015346 0.288480 0.322539 O\n0.984654 0.288480 0.822539 O\n0.015346 0.711520 0.177461 O\n0.487986 0.914547 0.858717 O\n0.512014 0.085453 0.141283 O\n0.487986 0.085453 0.641283 O\n0.512014 0.914547 0.358717 O\n0.750131 0.915795 0.118342 O\n0.249869 0.084205 0.881658 O\n0.750131 0.084205 0.381658 O\n0.249869 0.915795 0.618342 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
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"V",
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],
"chemical_system": "Ba-Cl-Mg-Mn-O-V",
"density": 4.034331126692935,
"density_atomic": 0.05355371391663694,
"volume": 1157.716159452746,
"volume_molar": 11.245047858630713,
"formula_full": "Ba10 Mg2 Mn2 V8 Cl12 O28",
"formula_reduced": "Ba5MgMnV4(Cl3O7)2",
"formula_anonymous": "ABC4D5E6F14",
"energy": -446.40784456,
"energy_per_atom": -7.2001265251612905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.86784456,
"band_gap": 2.6163,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9955894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.328000Z",
"spacegroup": 13
},
{
"id": "mp-774685",
"created_at": "2022-09-04T14:47:17.758266Z",
"structure_string": "Li6 Mn10 Fe2 O24\n1.0\n4.313916 4.147783 0.000000\n-4.313916 4.147783 0.000000\n0.000000 3.930372 12.401723\nLi Mn Fe O\n6 10 2 24\ndirect\n0.953127 0.717320 0.082732 Li\n0.384724 0.615276 0.250000 Li\n0.282680 0.046873 0.417268 Li\n0.717320 0.953127 0.582732 Li\n0.615276 0.384724 0.750000 Li\n0.046873 0.282680 0.917268 Li\n0.500000 0.000000 0.000000 Mn\n0.166040 0.165036 0.167066 Mn\n0.663177 0.167234 0.168192 Mn\n0.834964 0.833960 0.332934 Mn\n0.832766 0.336823 0.331808 Mn\n0.000000 0.500000 0.500000 Mn\n0.167234 0.663177 0.668192 Mn\n0.165036 0.166040 0.667066 Mn\n0.833960 0.834964 0.832934 Mn\n0.336823 0.832766 0.831808 Mn\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.275049 0.228288 0.009356 O\n0.721391 0.240557 0.009045 O\n0.427498 0.381729 0.161620 O\n0.442965 0.934905 0.155571 O\n0.891003 0.396981 0.176835 O\n0.900334 0.949460 0.174357 O\n0.050540 0.099666 0.325643 O\n0.603019 0.108997 0.323165 O\n0.618271 0.572502 0.338380 O\n0.065095 0.557035 0.344429 O\n0.771712 0.724951 0.490644 O\n0.759443 0.278609 0.490955 O\n0.228288 0.275049 0.509356 O\n0.240557 0.721391 0.509045 O\n0.934905 0.442965 0.655571 O\n0.381729 0.427498 0.661620 O\n0.949460 0.900334 0.674357 O\n0.396981 0.891003 0.676835 O\n0.099666 0.050540 0.825643 O\n0.108997 0.603019 0.823165 O\n0.572502 0.618271 0.838380 O\n0.557035 0.065095 0.844429 O\n0.724951 0.771712 0.990644 O\n0.278609 0.759443 0.990955 O\n",
"nsites": 42,
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"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.065929552375744,
"density_atomic": 0.09463451402440196,
"volume": 443.81270864000106,
"volume_molar": 6.363577625016558,
"formula_full": "Li6 Mn10 Fe2 O24",
"formula_reduced": "Li3Mn5FeO12",
"formula_anonymous": "AB3C5D12",
"energy": -323.85218355,
"energy_per_atom": -7.710766275,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -286.17218355,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.333000Z",
"spacegroup": 15
},
{
"id": "mp-1520110",
"created_at": "2022-09-04T14:47:18.174313Z",
"structure_string": "K1 Sr1 Pr1 Fe1 O6\n1.0\n0.000000 -4.188674 -4.188674\n4.188674 0.000000 -4.188674\n4.188674 -4.188674 0.000000\nK Sr Pr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Fe\n0.776514 0.223486 0.223486 O\n0.223486 0.776514 0.776514 O\n0.776514 0.223486 0.776514 O\n0.223486 0.776514 0.223486 O\n0.776514 0.776514 0.223486 O\n0.223486 0.223486 0.776514 O\n",
"nsites": 10,
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"elements": [
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"Sr",
"Pr",
"Fe",
"O"
],
"chemical_system": "Fe-K-O-Pr-Sr",
"density": 4.739009520416418,
"density_atomic": 0.06803624264150768,
"volume": 146.98048586679568,
"volume_molar": 8.851371748630342,
"formula_full": "K1 Sr1 Pr1 Fe1 O6",
"formula_reduced": "KSrPrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.52715672,
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"updated_at": "2021-11-28T01:38:00.729000Z",
"spacegroup": 216
}
]
}