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{
"id": "mp-974820",
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"structure_string": "Rb3 Tc1\n1.0\n0.000000 4.729428 4.729428\n4.729428 0.000000 4.729428\n4.729428 4.729428 0.000000\nRb Tc\n3 1\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Tc\n",
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{
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"structure_string": "K3 Dy1 Cl6\n1.0\n0.000000 5.607224 5.607224\n5.607224 0.000000 5.607224\n5.607224 5.607224 0.000000\nK Dy Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Dy\n0.765512 0.234488 0.234488 Cl\n0.234488 0.234488 0.765512 Cl\n0.234488 0.765512 0.765512 Cl\n0.234488 0.765512 0.234488 Cl\n0.765512 0.234488 0.765512 Cl\n0.765512 0.765512 0.234488 Cl\n",
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{
"id": "mp-1218738",
"created_at": "2022-09-04T14:42:29.578113Z",
"structure_string": "Sr6 Ca4 Cu17 O29\n1.0\n-5.698004 -6.718064 0.000000\n-5.678149 6.701246 0.000000\n-5.688077 -0.008409 -9.787496\nSr Ca Cu O\n6 4 17 29\ndirect\n0.435496 0.173223 0.398781 Sr\n0.165723 0.427996 0.398781 Sr\n0.564504 0.826777 0.601219 Sr\n0.834277 0.572004 0.601219 Sr\n0.626383 0.362499 0.000000 Sr\n0.373617 0.637501 0.000000 Sr\n0.777734 0.028250 0.197370 Ca\n0.024896 0.774380 0.197370 Ca\n0.222266 0.971750 0.802630 Ca\n0.975104 0.225620 0.802630 Ca\n0.234128 0.231596 0.199420 Cu\n0.566452 0.568985 0.199420 Cu\n0.765872 0.768404 0.800580 Cu\n0.433548 0.431015 0.800580 Cu\n0.837257 0.834416 0.000000 Cu\n0.162743 0.165584 0.000000 Cu\n0.356111 0.856111 0.287778 Cu\n0.643889 0.143889 0.712222 Cu\n0.500000 0.000000 0.000000 Cu\n0.787398 0.287398 0.425205 Cu\n0.212602 0.712602 0.574795 Cu\n0.634050 0.637378 0.400192 Cu\n0.965758 0.962430 0.400192 Cu\n0.365950 0.362622 0.599808 Cu\n0.034242 0.037570 0.599808 Cu\n0.929644 0.429644 0.140711 Cu\n0.070356 0.570356 0.859289 Cu\n0.412815 0.877945 0.430619 O\n0.156566 0.691436 0.430619 O\n0.587185 0.122055 0.569381 O\n0.843434 0.308564 0.569381 O\n0.536535 0.046251 0.148054 O\n0.315411 0.805695 0.148054 O\n0.463465 0.953749 0.851946 O\n0.684589 0.194305 0.851946 O\n0.090268 0.633920 0.000000 O\n0.909732 0.366080 0.000000 O\n0.970143 0.477622 0.280011 O\n0.749846 0.242367 0.280011 O\n0.029857 0.522378 0.719989 O\n0.250154 0.757633 0.719989 O\n0.323794 0.332900 0.000000 O\n0.676206 0.667100 0.000000 O\n0.400371 0.400371 0.199258 O\n0.599629 0.599629 0.800742 O\n0.801702 0.801702 0.396596 O\n0.198298 0.198298 0.603404 O\n0.000000 0.000000 0.000000 O\n0.133080 0.125755 0.398770 O\n0.468151 0.475476 0.398770 O\n0.866920 0.874245 0.601230 O\n0.531849 0.524524 0.601230 O\n0.732391 0.738804 0.199828 O\n0.067781 0.061369 0.199828 O\n0.267609 0.261196 0.800172 O\n0.932219 0.938631 0.800172 O\n",
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],
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"volume": 747.07854098011,
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"formula_full": "Sr6 Ca4 Cu17 O29",
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"spacegroup": 12
},
{
"id": "mp-1219423",
"created_at": "2022-09-04T14:42:29.584911Z",
"structure_string": "Sc2 Ga3 Cu1\n1.0\n3.259074 0.000000 0.000000\n0.000000 4.288959 0.000000\n0.000000 0.000000 7.424120\nSc Ga Cu\n2 3 1\ndirect\n0.000000 0.000000 0.001955 Sc\n0.000000 0.500000 0.498258 Sc\n0.500000 0.500000 0.835306 Ga\n0.500000 0.500000 0.175165 Ga\n0.500000 0.000000 0.657710 Ga\n0.500000 0.000000 0.331606 Cu\n",
"nsites": 6,
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"density": 5.80253708141892,
"density_atomic": 0.057817612104999895,
"volume": 103.77460745185527,
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"formula_full": "Sc2 Ga3 Cu1",
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"formula_anonymous": "AB2C3",
"energy": -29.13444947,
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"updated_at": "2021-11-28T01:35:50.364000Z",
"spacegroup": 25
},
{
"id": "mp-1205761",
"created_at": "2022-09-04T14:42:29.585149Z",
"structure_string": "K2 Pd1 Br6\n1.0\n0.000000 5.292235 5.292235\n5.292235 0.000000 5.292235\n5.292235 5.292235 0.000000\nK Pd Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Pd\n0.763057 0.236943 0.236943 Br\n0.236943 0.763057 0.763057 Br\n0.236943 0.763057 0.236943 Br\n0.763057 0.236943 0.763057 Br\n0.236943 0.236943 0.763057 Br\n0.763057 0.763057 0.236943 Br\n",
"nsites": 9,
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"elements": [
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"chemical_system": "Br-K-Pd",
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"density_atomic": 0.030359537544094897,
"volume": 296.44720335177016,
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"formula_full": "K2 Pd1 Br6",
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"updated_at": "2021-11-28T01:35:51.585000Z",
"spacegroup": 225
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{
"id": "mp-1173044",
"created_at": "2022-09-04T14:42:29.590256Z",
"structure_string": "Dy6 Ta2 O14\n1.0\n3.736100 -7.241235 0.000000\n3.736100 7.241235 0.000000\n0.000000 0.000000 5.367209\nDy Ta O\n6 2 14\ndirect\n0.000000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.619585 0.380415 0.471184 Dy\n0.119585 0.880415 0.528816 Dy\n0.880415 0.119585 0.471184 Dy\n0.380415 0.619585 0.528816 Dy\n0.750000 0.750000 0.000000 Ta\n0.250000 0.250000 0.000000 Ta\n0.750000 0.250000 0.242221 O\n0.838257 0.599641 0.763790 O\n0.987825 0.012175 0.211497 O\n0.400359 0.161743 0.763790 O\n0.338257 0.099641 0.236210 O\n0.099641 0.338257 0.763790 O\n0.512175 0.487825 0.211497 O\n0.487825 0.512175 0.788503 O\n0.900359 0.661743 0.236210 O\n0.599641 0.838257 0.236210 O\n0.661743 0.900359 0.763790 O\n0.012175 0.987825 0.788503 O\n0.161743 0.400359 0.236210 O\n0.250000 0.750000 0.757779 O\n",
"nsites": 22,
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"elements": [
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"density": 8.925057536980765,
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"volume": 290.4087093111279,
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"formula_full": "Dy6 Ta2 O14",
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{
"id": "mp-770576",
"created_at": "2022-09-04T14:42:29.590158Z",
"structure_string": "Fe2 H24 S4 O28\n1.0\n12.550510 0.000000 0.000000\n0.000000 6.289169 0.000000\n0.000000 2.691486 8.627355\nFe H S O\n2 24 4 28\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.060770 0.334613 0.101845 H\n0.860188 0.676694 0.035600 H\n0.405340 0.063216 0.221223 H\n0.633672 0.086452 0.259388 H\n0.315002 0.003574 0.354484 H\n0.099218 0.675062 0.211481 H\n0.599218 0.324938 0.288519 H\n0.815002 0.996426 0.145516 H\n0.133672 0.913548 0.240612 H\n0.905340 0.936784 0.278777 H\n0.360188 0.323306 0.464400 H\n0.560770 0.665387 0.398155 H\n0.439230 0.334613 0.601845 H\n0.639812 0.676694 0.535600 H\n0.094660 0.063216 0.721223 H\n0.866328 0.086452 0.759388 H\n0.184998 0.003574 0.854484 H\n0.400782 0.675062 0.711481 H\n0.900782 0.324938 0.788519 H\n0.684998 0.996426 0.645516 H\n0.366328 0.913548 0.740612 H\n0.594660 0.936784 0.778777 H\n0.139812 0.323306 0.964400 H\n0.939230 0.665387 0.898155 H\n0.646647 0.742253 0.106179 S\n0.146647 0.257747 0.393821 S\n0.853353 0.742253 0.606179 S\n0.353353 0.257747 0.893821 S\n0.064251 0.291778 0.003383 O\n0.419875 0.192789 0.035415 O\n0.892803 0.012164 0.165247 O\n0.738068 0.609268 0.079027 O\n0.685709 0.944211 0.145446 O\n0.106635 0.840324 0.163547 O\n0.081735 0.399810 0.262647 O\n0.581735 0.600190 0.237353 O\n0.606635 0.159676 0.336453 O\n0.185709 0.055789 0.354554 O\n0.238068 0.390732 0.420973 O\n0.392803 0.987836 0.334753 O\n0.435749 0.291778 0.503383 O\n0.080125 0.192789 0.535415 O\n0.919875 0.807211 0.464585 O\n0.564251 0.708222 0.496617 O\n0.607197 0.012164 0.665247 O\n0.761932 0.609268 0.579027 O\n0.814291 0.944211 0.645446 O\n0.393365 0.840324 0.663547 O\n0.418265 0.399810 0.762647 O\n0.918265 0.600190 0.737353 O\n0.893365 0.159676 0.836453 O\n0.314291 0.055789 0.854554 O\n0.261932 0.390732 0.920973 O\n0.107197 0.987836 0.834753 O\n0.580125 0.807211 0.964585 O\n0.935749 0.708222 0.996617 O\n",
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"formula_full": "Fe2 H24 S4 O28",
"formula_reduced": "FeH12(SO7)2",
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"energy": -336.64522519,
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"spacegroup": 14
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{
"id": "mp-19120",
"created_at": "2022-09-04T14:42:29.591470Z",
"structure_string": "Mg2 Cr2 O8\n1.0\n2.776702 -4.238730 0.000000\n2.776702 4.238730 0.000000\n0.000000 0.000000 6.484925\nMg Cr O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.356898 0.643102 0.750000 Cr\n0.643102 0.356898 0.250000 Cr\n0.723786 0.783342 0.750000 O\n0.276214 0.216658 0.250000 O\n0.783342 0.723786 0.250000 O\n0.216658 0.276214 0.750000 O\n0.244329 0.755671 0.954293 O\n0.755671 0.244329 0.454293 O\n0.755671 0.244329 0.045707 O\n0.244329 0.755671 0.545707 O\n",
"nsites": 12,
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"density": 3.052338959312806,
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"volume": 152.6511147344159,
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"formula_full": "Mg2 Cr2 O8",
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{
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"structure_string": "Tm4 Cr8 O8\n1.0\n-4.470076 4.470076 -4.728439\n4.470076 -4.470076 -4.728439\n-4.470076 -4.470076 4.728439\nTm Cr O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Tm\n0.875000 0.625000 0.750000 Tm\n0.375000 0.125000 0.250000 Tm\n0.875000 0.125000 0.750000 Tm\n0.518558 0.213191 0.694633 Cr\n0.518558 0.823924 0.305367 Cr\n0.573924 0.768558 0.805367 Cr\n0.231442 0.426076 0.194633 Cr\n0.231442 0.036809 0.805367 Cr\n0.963191 0.768558 0.194633 Cr\n0.176076 0.481442 0.694633 Cr\n0.786809 0.481442 0.305367 Cr\n0.672802 0.521362 0.848560 O\n0.672802 0.824243 0.151440 O\n0.574243 0.922802 0.651440 O\n0.077198 0.425757 0.348560 O\n0.077198 0.728638 0.651440 O\n0.271362 0.922802 0.348560 O\n0.175757 0.327198 0.848560 O\n0.478638 0.327198 0.151440 O\n",
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{
"id": "mp-1096971",
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"structure_string": "Ga1 Ag1 O2\n1.0\n6.338141 -1.518525 0.000000\n6.338141 1.518525 0.000000\n5.974325 0.000000 2.604878\nGa Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ag\n0.886978 0.886978 0.886978 O\n0.113022 0.113022 0.113022 O\n",
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{
"id": "mp-542750",
"created_at": "2022-09-04T14:42:37.527861Z",
"structure_string": "U4 Cu20 Sn4\n1.0\n2.488720 -4.310590 0.000000\n2.488720 4.310590 0.000000\n0.000000 0.000000 20.310446\nU Cu Sn\n4 20 4\ndirect\n0.666667 0.333333 0.250000 U\n0.333333 0.666667 0.750000 U\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.165948 0.331897 0.147252 Cu\n0.834052 0.165948 0.647252 Cu\n0.331897 0.165948 0.647252 Cu\n0.668103 0.834052 0.147252 Cu\n0.165948 0.834052 0.147252 Cu\n0.834052 0.668103 0.852748 Cu\n0.834052 0.165948 0.852748 Cu\n0.834052 0.668103 0.647252 Cu\n0.331897 0.165948 0.852748 Cu\n0.668103 0.834052 0.352748 Cu\n0.165948 0.331897 0.352748 Cu\n0.165948 0.834052 0.352748 Cu\n0.333333 0.666667 0.043618 Cu\n0.666667 0.333333 0.543618 Cu\n0.666667 0.333333 0.956382 Cu\n0.333333 0.666667 0.456382 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.666667 0.333333 0.084532 Sn\n0.333333 0.666667 0.584532 Sn\n0.333333 0.666667 0.915468 Sn\n0.666667 0.333333 0.415468 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
"U",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-U",
"density": 10.280371603314402,
"density_atomic": 0.06425335664050497,
"volume": 435.77489899335393,
"volume_molar": 9.37249207647414,
"formula_full": "U4 Cu20 Sn4",
"formula_reduced": "UCu5Sn",
"formula_anonymous": "ABC5",
"energy": -142.45459061,
"energy_per_atom": -5.087663950357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.45459061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1333367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.362000Z",
"spacegroup": 194
},
{
"id": "mp-758441",
"created_at": "2022-09-04T14:42:37.723885Z",
"structure_string": "Li4 Ni5 O10\n1.0\n3.180624 -5.139311 -5.251268\n4.378919 2.388181 -0.043804\n2.813690 0.094586 4.945520\nLi Ni O\n4 5 10\ndirect\n0.246563 0.234116 0.809526 Li\n0.058319 0.848090 0.615877 Li\n0.741604 0.752068 0.183957 Li\n0.553589 0.365941 0.990518 Li\n0.997481 0.002579 0.995978 Ni\n0.198831 0.397881 0.203518 Ni\n0.601072 0.201820 0.596552 Ni\n0.399958 0.799901 0.399937 Ni\n0.802564 0.597541 0.804075 Ni\n0.418028 0.210855 0.215511 O\n0.212392 0.820130 0.002910 O\n0.023042 0.419608 0.813691 O\n0.381739 0.389228 0.584204 O\n0.828859 0.010427 0.634580 O\n0.169230 0.984591 0.357307 O\n0.630780 0.615415 0.442710 O\n0.971317 0.589350 0.165608 O\n0.776888 0.180595 0.986336 O\n0.587645 0.779669 0.797108 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.37569447385081,
"density_atomic": 0.10404071131267317,
"volume": 182.62081987213034,
"volume_molar": 5.788254120929336,
"formula_full": "Li4 Ni5 O10",
"formula_reduced": "Li4(NiO2)5",
"formula_anonymous": "A4B5C10",
"energy": -111.30985138,
"energy_per_atom": -5.858413230526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.73485138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.741000Z",
"spacegroup": 2
}
]
}