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{
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{
"id": "mp-1097533",
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"structure_string": "V1 Sn1 Ru2\n1.0\n-4.637719 6.106793 9.901735\n4.637719 -6.106793 9.901735\n4.637719 6.106793 -9.901735\nV Sn Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Sn\n0.000000 0.218826 0.218826 Ru\n0.000000 0.781174 0.781174 Ru\n",
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{
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"formula_full": "Sb4 Xe4 F28",
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},
{
"id": "mp-1235174",
"created_at": "2022-09-04T14:43:14.652304Z",
"structure_string": "Li1 Eu2 Cr2 O8\n1.0\n6.025146 -0.081969 -1.738214\n-3.473888 4.921525 -1.733392\n-0.005485 -0.004219 6.247063\nLi Eu Cr O\n1 2 2 8\ndirect\n0.148824 0.855689 0.750172 Li\n0.127587 0.872790 0.249409 Eu\n0.859509 0.140929 0.750207 Eu\n0.385373 0.614249 0.749616 Cr\n0.623886 0.377351 0.250418 Cr\n0.811246 0.726179 0.457622 O\n0.355827 0.793472 0.581983 O\n0.729856 0.802940 0.936412 O\n0.787741 0.373853 0.071912 O\n0.626400 0.212070 0.428184 O\n0.197420 0.269812 0.563815 O\n0.206571 0.644874 0.916838 O\n0.275177 0.190790 0.043411 O\n",
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],
"chemical_system": "Cr-Eu-Li-O",
"density": 4.916534836766919,
"density_atomic": 0.07090362074259733,
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"formula_full": "Li1 Eu2 Cr2 O8",
"formula_reduced": "LiEu2Cr2O8",
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"spacegroup": 5
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{
"id": "mp-1213437",
"created_at": "2022-09-04T14:43:14.686792Z",
"structure_string": "Na1 Tl3 O6\n1.0\n4.837010 -6.833503 0.000000\n4.837010 6.833503 0.000000\n0.000000 0.000000 36.471203\nNa Tl O\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Tl\n0.500000 0.000000 0.000000 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.000000 0.244112 O\n0.000000 0.000000 0.755888 O\n0.282034 0.027815 0.000000 O\n0.717966 0.972185 0.000000 O\n0.027815 0.282034 0.000000 O\n0.972185 0.717966 0.000000 O\n",
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"volume": 2411.018035175393,
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"formula_full": "Na1 Tl3 O6",
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"updated_at": "2021-11-28T01:36:13.040000Z",
"spacegroup": 65
},
{
"id": "mp-1075282",
"created_at": "2022-09-04T14:43:14.694551Z",
"structure_string": "Mg6 Si8\n1.0\n1.813690 9.012438 0.000000\n-1.813690 9.012438 0.000000\n0.000000 4.265622 8.000237\nMg Si\n6 8\ndirect\n0.953462 0.953462 0.653285 Mg\n0.326485 0.326485 0.925360 Mg\n0.707773 0.707773 0.838867 Mg\n0.765394 0.765394 0.479690 Mg\n0.524156 0.524156 0.341159 Mg\n0.032313 0.032313 0.047882 Mg\n0.348100 0.348100 0.588492 Si\n0.393939 0.393939 0.271978 Si\n0.706291 0.706291 0.234695 Si\n0.600845 0.600845 0.539218 Si\n0.116626 0.116626 0.703266 Si\n0.860608 0.860608 0.134187 Si\n0.492175 0.492175 0.858835 Si\n0.158224 0.158224 0.129714 Si\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.3524235750990954,
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"volume": 261.5400467138725,
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"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.64391542,
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"spacegroup": 8
},
{
"id": "mp-1276783",
"created_at": "2022-09-04T14:43:14.519833Z",
"structure_string": "Li8 Al8 Fe4 O24\n1.0\n2.504027 -4.328819 -0.011143\n4.925582 -0.036150 -0.005307\n-0.949977 1.645121 19.635485\nLi Al Fe O\n8 8 4 24\ndirect\n0.359642 0.001785 0.124782 Li\n0.124188 0.001448 0.374930 Li\n0.875250 0.001319 0.625112 Li\n0.637984 0.002388 0.875222 Li\n0.035607 0.691021 0.124297 Li\n0.774427 0.701753 0.374932 Li\n0.524450 0.700762 0.625116 Li\n0.274638 0.690896 0.875572 Li\n0.417525 0.664078 0.249997 Al\n0.167873 0.664393 0.500042 Al\n0.918076 0.664304 0.750028 Al\n0.670388 0.658486 0.000035 Al\n0.334625 0.330456 0.999994 Al\n0.089900 0.320198 0.249935 Al\n0.839981 0.320295 0.500028 Al\n0.589831 0.320289 0.750042 Al\n0.250406 0.999711 0.750424 Fe\n0.999677 0.999978 0.999973 Fe\n0.749938 0.999218 0.249518 Fe\n0.499874 0.000032 0.500038 Fe\n0.346281 0.671169 0.052152 O\n0.091737 0.668258 0.301805 O\n0.841970 0.668754 0.552044 O\n0.591781 0.669263 0.802288 O\n0.738730 0.669245 0.197689 O\n0.489366 0.668966 0.448050 O\n0.239656 0.668576 0.698181 O\n0.982757 0.671872 0.947769 O\n0.091398 0.986074 0.195718 O\n0.841709 0.986494 0.445835 O\n0.591663 0.986320 0.695952 O\n0.319592 0.989070 0.948968 O\n0.691066 0.989404 0.050976 O\n0.422043 0.986085 0.304037 O\n0.172054 0.986383 0.554251 O\n0.922414 0.986182 0.804255 O\n0.027701 0.334543 0.050347 O\n0.774665 0.333346 0.299397 O\n0.524990 0.333923 0.549747 O\n0.275315 0.334009 0.800002 O\n0.390476 0.334063 0.199957 O\n0.141332 0.334001 0.450352 O\n0.891641 0.333760 0.700562 O\n0.636499 0.335208 0.949649 O\n",
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],
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"density": 3.500943656239278,
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"formula_full": "Li8 Al8 Fe4 O24",
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{
"id": "mp-1226741",
"created_at": "2022-09-04T14:43:14.527778Z",
"structure_string": "Cd1 Hg1 Te2\n1.0\n7.793424 -2.353037 0.000000\n7.793424 2.353037 0.000000\n7.082981 0.000000 4.013180\nCd Hg Te\n1 1 2\ndirect\n0.999952 0.999952 0.999952 Cd\n0.500015 0.500015 0.500015 Hg\n0.124757 0.124757 0.124757 Te\n0.625276 0.625276 0.625276 Te\n",
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"formula_full": "Cd1 Hg1 Te2",
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{
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"created_at": "2022-09-04T14:43:14.531292Z",
"structure_string": "Np1 Sn3\n1.0\n4.662666 0.000000 0.000000\n0.000000 4.662666 0.000000\n0.000000 0.000000 4.662666\nNp Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n",
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{
"id": "mp-1077109",
"created_at": "2022-09-04T14:43:14.561217Z",
"structure_string": "Sm2 Si2 Pt2\n1.0\n-2.089681 2.089681 7.238707\n2.089681 -2.089681 7.238707\n2.089681 2.089681 -7.238707\nSm Si Pt\n2 2 2\ndirect\n0.752324 0.252324 0.500000 Sm\n0.002324 0.002324 0.000000 Sm\n0.332515 0.832515 0.500000 Si\n0.582515 0.582515 0.000000 Si\n0.165161 0.665161 0.500000 Pt\n0.415161 0.415161 0.000000 Pt\n",
"nsites": 6,
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"volume": 126.4389781865205,
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"formula_full": "Sm2 Si2 Pt2",
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"spacegroup": 109
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{
"id": "mp-775316",
"created_at": "2022-09-04T14:43:14.568961Z",
"structure_string": "Li8 Ti4 Fe12 O32\n1.0\n8.397925 0.000000 0.000000\n-0.021878 8.407316 0.000000\n-0.001843 -0.009397 8.612375\nLi Ti Fe O\n8 4 12 32\ndirect\n0.999349 0.002154 0.999407 Li\n0.747858 0.747265 0.251147 Li\n0.250145 0.750396 0.750592 Li\n0.501887 0.501007 0.999241 Li\n0.996188 0.501200 0.500029 Li\n0.251359 0.247072 0.249743 Li\n0.752509 0.249228 0.750487 Li\n0.497647 0.999406 0.498312 Li\n0.624567 0.875935 0.873416 Ti\n0.127568 0.627731 0.133188 Ti\n0.374143 0.381115 0.618648 Ti\n0.877503 0.121057 0.370655 Ti\n0.376695 0.874740 0.123406 Fe\n0.127934 0.876827 0.376499 Fe\n0.874247 0.874146 0.626445 Fe\n0.378273 0.626128 0.373520 Fe\n0.626306 0.625255 0.626010 Fe\n0.874667 0.625700 0.873340 Fe\n0.628567 0.373090 0.377606 Fe\n0.877437 0.376154 0.128183 Fe\n0.123398 0.375445 0.876062 Fe\n0.623929 0.123333 0.122898 Fe\n0.373132 0.125926 0.877805 Fe\n0.124424 0.128739 0.622673 Fe\n0.618015 0.883809 0.106411 O\n0.388785 0.884986 0.885162 O\n0.115180 0.896376 0.615201 O\n0.131892 0.856024 0.131394 O\n0.884935 0.890750 0.384551 O\n0.364992 0.862047 0.360365 O\n0.634342 0.867331 0.641470 O\n0.860847 0.867152 0.864966 O\n0.358055 0.629183 0.135107 O\n0.133438 0.634426 0.358705 O\n0.866117 0.637106 0.638368 O\n0.380386 0.608999 0.614202 O\n0.633486 0.640305 0.864162 O\n0.614833 0.609261 0.388766 O\n0.887936 0.608765 0.114241 O\n0.117722 0.603249 0.890761 O\n0.385840 0.382459 0.392061 O\n0.605569 0.381409 0.620167 O\n0.897303 0.383696 0.885731 O\n0.865186 0.359106 0.368159 O\n0.106736 0.387653 0.120573 O\n0.647429 0.364378 0.134467 O\n0.351812 0.368478 0.861047 O\n0.137079 0.360124 0.630741 O\n0.640877 0.135261 0.364310 O\n0.869321 0.139821 0.141330 O\n0.131031 0.149596 0.865230 O\n0.615708 0.111572 0.884626 O\n0.355681 0.138801 0.636749 O\n0.386598 0.115132 0.112375 O\n0.110880 0.115437 0.381799 O\n0.892114 0.118256 0.607628 O\n",
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"formula_full": "Li8 Ti4 Fe12 O32",
"formula_reduced": "Li2TiFe3O8",
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},
{
"id": "mp-1233244",
"created_at": "2022-09-04T14:43:14.574201Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.185322 0.105417 0.063275\n-0.045267 4.909873 -6.446523\n0.150485 -4.889058 -3.214657\nMg Mn O F\n1 6 4 8\ndirect\n0.487952 0.828081 0.830643 Mg\n0.489556 0.039770 0.451697 Mn\n0.668896 0.641019 0.229527 Mn\n0.491301 0.338649 0.838437 Mn\n0.953363 0.677208 0.687681 Mn\n0.009603 0.335306 0.345642 Mn\n0.993509 0.010672 0.998894 Mn\n0.825455 0.767688 0.972550 O\n0.659204 0.781272 0.528538 O\n0.683633 0.405467 0.121287 O\n0.320461 0.260223 0.550340 O\n0.787611 0.428790 0.657805 F\n0.851316 0.090545 0.317700 F\n0.641604 0.075484 0.820583 F\n0.303289 0.607428 0.840113 F\n0.355009 0.907162 0.139903 F\n0.086459 0.596593 0.385844 F\n0.199124 0.241149 0.025563 F\n0.178761 0.917491 0.684336 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 3.860841394149952,
"density_atomic": 0.07751290576448407,
"volume": 245.12047139259334,
"volume_molar": 7.769210430967107,
"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -140.91624258000002,
"energy_per_atom": -7.41664434631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.46424258,
"band_gap": 0.3479999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.999757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.610000Z",
"spacegroup": 1
},
{
"id": "mp-1246939",
"created_at": "2022-09-04T14:43:13.219277Z",
"structure_string": "Fe12 W2 N8\n1.0\n6.763394 0.000000 0.000000\n0.000000 6.763394 0.000000\n0.000000 0.000000 4.646413\nFe W N\n12 2 8\ndirect\n0.000000 0.500000 0.513044 Fe\n0.500000 0.000000 0.986956 Fe\n0.500000 0.000000 0.486956 Fe\n0.000000 0.500000 0.013044 Fe\n0.194222 0.194222 0.500000 Fe\n0.805778 0.805778 0.500000 Fe\n0.694222 0.694222 0.000000 Fe\n0.305778 0.305778 0.000000 Fe\n0.805778 0.194222 0.500000 Fe\n0.194222 0.805778 0.500000 Fe\n0.305778 0.694222 0.000000 Fe\n0.694222 0.305778 0.000000 Fe\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.230616 0.500000 0.285733 N\n0.769384 0.500000 0.285733 N\n0.730616 0.000000 0.214267 N\n0.269384 0.000000 0.214267 N\n0.500000 0.230616 0.714267 N\n0.500000 0.769384 0.714267 N\n0.000000 0.730616 0.785733 N\n0.000000 0.269384 0.785733 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Fe",
"W",
"N"
],
"chemical_system": "Fe-N-W",
"density": 8.983633273459464,
"density_atomic": 0.10350837612144044,
"volume": 212.54318562768933,
"volume_molar": 5.818022642857973,
"formula_full": "Fe12 W2 N8",
"formula_reduced": "Fe6WN4",
"formula_anonymous": "AB4C6",
"energy": -193.31667011,
"energy_per_atom": -8.787121368636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.42867011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2623555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.330000Z",
"spacegroup": 137
}
]
}