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{
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"structure_string": "Sr28 Ti4 N24\n1.0\n11.775133 0.000000 0.000000\n0.000000 6.688158 0.000000\n0.000000 0.000000 13.922291\nSr Ti N\n28 4 24\ndirect\n0.037051 0.733878 0.979821 Sr\n0.462949 0.766122 0.479821 Sr\n0.537051 0.766122 0.020179 Sr\n0.962949 0.733878 0.520179 Sr\n0.962949 0.266122 0.020179 Sr\n0.537051 0.233878 0.520179 Sr\n0.462949 0.233878 0.979821 Sr\n0.037051 0.266122 0.479821 Sr\n0.230966 0.840031 0.627170 Sr\n0.269034 0.659969 0.127170 Sr\n0.730966 0.659969 0.372830 Sr\n0.769034 0.840031 0.872830 Sr\n0.769034 0.159969 0.372830 Sr\n0.730966 0.340031 0.872830 Sr\n0.269034 0.340031 0.627170 Sr\n0.230966 0.159969 0.127170 Sr\n0.291800 0.610249 0.879309 Sr\n0.208200 0.889751 0.379309 Sr\n0.791800 0.889751 0.120691 Sr\n0.708200 0.610249 0.620691 Sr\n0.708200 0.389751 0.120691 Sr\n0.791800 0.110249 0.620691 Sr\n0.208200 0.110249 0.879309 Sr\n0.291800 0.389751 0.379309 Sr\n0.000000 0.447042 0.750000 Sr\n0.500000 0.052958 0.250000 Sr\n0.000000 0.552958 0.250000 Sr\n0.500000 0.947042 0.750000 Sr\n0.000000 0.941780 0.750000 Ti\n0.500000 0.558220 0.250000 Ti\n0.000000 0.058220 0.250000 Ti\n0.500000 0.441780 0.750000 Ti\n0.124335 0.766476 0.794663 N\n0.375665 0.733524 0.294663 N\n0.624335 0.733524 0.205337 N\n0.875665 0.766476 0.705337 N\n0.875665 0.233524 0.205337 N\n0.624335 0.266476 0.705337 N\n0.375665 0.266476 0.794663 N\n0.124335 0.233524 0.294663 N\n0.164173 0.591196 0.502691 N\n0.335827 0.908804 0.002691 N\n0.664173 0.908804 0.497309 N\n0.835827 0.591196 0.997309 N\n0.835827 0.408804 0.497309 N\n0.664173 0.091196 0.997309 N\n0.335827 0.091196 0.502691 N\n0.164173 0.408804 0.002691 N\n0.441598 0.613821 0.648482 N\n0.058402 0.886179 0.148482 N\n0.941598 0.886179 0.351518 N\n0.558402 0.613821 0.851518 N\n0.558402 0.386179 0.351518 N\n0.941598 0.113821 0.851518 N\n0.058402 0.113821 0.648482 N\n0.441598 0.386179 0.148482 N\n",
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},
{
"id": "mp-38089",
"created_at": "2022-09-04T14:39:09.130246Z",
"structure_string": "Na20 Mn8 O18\n1.0\n5.642099 6.851851 0.000000\n-5.642099 6.851851 0.000000\n0.000000 2.435758 8.567578\nNa Mn O\n20 8 18\ndirect\n0.737550 0.268926 0.019859 Na\n0.438002 0.122922 0.111247 Na\n0.122922 0.438002 0.111247 Na\n0.730463 0.990943 0.269083 Na\n0.990943 0.730463 0.269083 Na\n0.540142 0.798639 0.186799 Na\n0.798639 0.540142 0.186799 Na\n0.139033 0.139033 0.446245 Na\n0.836610 0.219225 0.388694 Na\n0.219225 0.836610 0.388694 Na\n0.499323 0.499323 0.500559 Na\n0.995733 0.260744 0.735154 Na\n0.144941 0.699499 0.746763 Na\n0.699499 0.144941 0.746763 Na\n0.883930 0.883930 0.564292 Na\n0.281799 0.281799 0.847476 Na\n0.260744 0.995733 0.735154 Na\n0.877817 0.550241 0.864761 Na\n0.550241 0.877817 0.864761 Na\n0.268926 0.737550 0.019859 Na\n0.087571 0.087571 0.092474 Mn\n0.468225 0.468225 0.174320 Mn\n0.474215 0.167069 0.465812 Mn\n0.167069 0.474215 0.465812 Mn\n0.534124 0.828337 0.530738 Mn\n0.828337 0.534124 0.530738 Mn\n0.530103 0.530103 0.839518 Mn\n0.900445 0.900445 0.928679 Mn\n0.012319 0.692184 0.012577 O\n0.692184 0.012319 0.012577 O\n0.615385 0.615385 0.007776 O\n0.302894 0.615006 0.295969 O\n0.615006 0.302894 0.295969 O\n0.993108 0.401757 0.377533 O\n0.401757 0.993108 0.377533 O\n0.697100 0.697100 0.384074 O\n0.001440 0.001440 0.710544 O\n0.990697 0.990697 0.306952 O\n0.276801 0.276801 0.593132 O\n0.624529 0.002839 0.596509 O\n0.002839 0.624529 0.596509 O\n0.717139 0.398290 0.720246 O\n0.398290 0.717139 0.720246 O\n0.388338 0.388338 0.006576 O\n0.999493 0.299712 0.984749 O\n0.299712 0.999493 0.984749 O\n",
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"formula_full": "Na20 Mn8 O18",
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"updated_at": "2021-11-28T01:34:36.550000Z",
"spacegroup": 8
},
{
"id": "mp-1213554",
"created_at": "2022-09-04T14:39:09.157033Z",
"structure_string": "Dy4 As8 O8\n1.0\n-5.451406 5.451406 6.842252\n5.451406 -5.451406 6.842252\n5.451406 5.451406 -6.842252\nDy As O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Dy\n0.375000 0.125000 0.250000 Dy\n0.875000 0.625000 0.750000 Dy\n0.875000 0.125000 0.250000 Dy\n0.770095 0.388161 0.381933 As\n0.006228 0.388161 0.618067 As\n0.138161 0.256228 0.118067 As\n0.743772 0.861839 0.881933 As\n0.979905 0.861839 0.118067 As\n0.138161 0.020095 0.881933 As\n0.611839 0.993772 0.381933 As\n0.611839 0.229905 0.618067 As\n0.578540 0.274191 0.304349 O\n0.969842 0.274191 0.695651 O\n0.024191 0.219842 0.195651 O\n0.780158 0.975809 0.804349 O\n0.171460 0.975809 0.195651 O\n0.024191 0.828540 0.804349 O\n0.725809 0.030158 0.304349 O\n0.725809 0.421460 0.695651 O\n",
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"elements": [
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"As",
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"chemical_system": "As-Dy-O",
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"volume": 813.3474552192437,
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"spacegroup": 141
},
{
"id": "mp-1041453",
"created_at": "2022-09-04T14:39:08.489651Z",
"structure_string": "Ca4 Cu8 W8 O32\n1.0\n9.058561 0.000000 0.000000\n0.000000 6.801790 0.000000\n0.000000 0.160906 13.188215\nCa Cu W O\n4 8 8 32\ndirect\n0.164263 0.121949 0.047413 Ca\n0.835737 0.878051 0.952587 Ca\n0.664263 0.878051 0.452587 Ca\n0.335737 0.121949 0.547413 Ca\n0.190361 0.765399 0.860865 Cu\n0.048614 0.387136 0.621406 Cu\n0.951386 0.612864 0.378594 Cu\n0.809639 0.234601 0.139135 Cu\n0.309639 0.765399 0.360865 Cu\n0.451386 0.387136 0.121406 Cu\n0.690361 0.234601 0.639135 Cu\n0.548614 0.612864 0.878594 Cu\n0.457515 0.094301 0.844594 W\n0.042485 0.094301 0.344594 W\n0.077211 0.606524 0.136794 W\n0.957515 0.905699 0.655406 W\n0.922789 0.393476 0.863206 W\n0.577211 0.393476 0.363206 W\n0.422789 0.606524 0.636794 W\n0.542485 0.905699 0.155406 W\n0.228830 0.025258 0.390915 O\n0.003053 0.668202 0.603531 O\n0.566252 0.189430 0.456226 O\n0.066252 0.810570 0.043774 O\n0.271170 0.025258 0.890915 O\n0.771170 0.974742 0.609085 O\n0.094976 0.088911 0.610967 O\n0.898290 0.488880 0.133566 O\n0.601710 0.488880 0.633566 O\n0.881068 0.306570 0.735623 O\n0.381068 0.693430 0.764377 O\n0.101710 0.511120 0.866434 O\n0.905024 0.911089 0.389033 O\n0.538094 0.878528 0.292569 O\n0.279848 0.435023 0.597010 O\n0.220152 0.435023 0.097010 O\n0.038094 0.121472 0.207431 O\n0.398290 0.511120 0.366434 O\n0.461906 0.121472 0.707431 O\n0.433748 0.810570 0.543774 O\n0.496947 0.668202 0.103531 O\n0.118932 0.693430 0.264377 O\n0.728830 0.974742 0.109085 O\n0.405024 0.088911 0.110967 O\n0.933748 0.189430 0.956226 O\n0.779848 0.564977 0.902990 O\n0.996947 0.331798 0.396469 O\n0.503053 0.331798 0.896469 O\n0.594976 0.911089 0.889033 O\n0.720152 0.564977 0.402990 O\n0.618932 0.306570 0.235623 O\n0.961906 0.878528 0.792569 O\n",
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"spacegroup": 14
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{
"id": "mp-1177582",
"created_at": "2022-09-04T14:39:08.260490Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.893372 8.454436 0.000000\n-4.893372 8.454436 0.000000\n0.000000 0.140317 14.554857\nLi V P O\n6 6 16 58\ndirect\n0.322073 0.911129 0.554656 Li\n0.911129 0.322073 0.054656 Li\n0.772897 0.907509 0.059438 Li\n0.907509 0.772897 0.559438 Li\n0.069549 0.947126 0.010922 Li\n0.947126 0.069549 0.510922 Li\n0.998209 0.437374 0.253004 V\n0.001001 0.560376 0.747160 V\n0.437374 0.998209 0.753004 V\n0.560376 0.001001 0.247160 V\n0.439413 0.562485 0.247619 V\n0.562485 0.439413 0.747619 V\n0.303836 0.776348 0.840728 P\n0.312943 0.909424 0.340097 P\n0.776348 0.303836 0.340728 P\n0.671661 0.664386 0.132730 P\n0.664386 0.671661 0.632730 P\n0.909424 0.312943 0.840097 P\n0.086500 0.216453 0.662555 P\n0.776919 0.907989 0.842690 P\n0.216453 0.086500 0.162555 P\n0.907989 0.776919 0.342690 P\n0.087643 0.695577 0.167226 P\n0.333639 0.333049 0.361499 P\n0.333049 0.333639 0.861499 P\n0.221012 0.696077 0.660284 P\n0.695577 0.087643 0.667226 P\n0.696077 0.221012 0.160284 P\n0.212462 0.796286 0.580780 O\n0.346118 0.738617 0.326881 O\n0.196216 0.005902 0.083099 O\n0.344718 0.911288 0.826323 O\n0.458995 0.616735 0.827112 O\n0.526712 0.663120 0.180088 O\n0.616735 0.458995 0.327112 O\n0.796286 0.212462 0.080780 O\n0.738617 0.346118 0.826881 O\n0.514624 0.818965 0.674910 O\n0.470999 0.909733 0.320076 O\n0.663120 0.526712 0.680088 O\n0.676659 0.657131 0.030960 O\n0.657131 0.676659 0.530960 O\n0.818965 0.514624 0.174910 O\n0.619102 0.908398 0.825218 O\n0.671833 0.815558 0.169674 O\n0.911288 0.344718 0.326323 O\n0.011870 0.195884 0.758459 O\n0.005902 0.196216 0.583099 O\n0.977279 0.243070 0.930619 O\n0.909733 0.470999 0.820076 O\n0.815558 0.671833 0.669674 O\n0.083440 0.263393 0.165264 O\n0.908398 0.619102 0.325218 O\n0.739015 0.915735 0.322509 O\n0.195884 0.011870 0.258459 O\n0.243070 0.977279 0.430619 O\n0.802808 0.998871 0.589287 O\n0.263393 0.083440 0.665264 O\n0.076394 0.380431 0.671135 O\n0.915735 0.739015 0.822509 O\n0.182821 0.337339 0.318666 O\n0.076970 0.543082 0.175215 O\n0.998871 0.802808 0.089287 O\n0.965963 0.786916 0.434673 O\n0.017051 0.788624 0.263561 O\n0.085200 0.655849 0.659122 O\n0.337339 0.182821 0.818666 O\n0.380431 0.076394 0.171135 O\n0.183843 0.476579 0.813642 O\n0.325885 0.336838 0.962544 O\n0.336838 0.325885 0.462544 O\n0.336213 0.477588 0.316895 O\n0.543082 0.076970 0.675215 O\n0.476579 0.183843 0.313642 O\n0.263010 0.653128 0.168033 O\n0.194327 0.793383 0.754044 O\n0.213832 0.796604 0.925907 O\n0.381244 0.540468 0.672524 O\n0.477588 0.336213 0.816895 O\n0.540468 0.381244 0.172524 O\n0.655849 0.085200 0.159122 O\n0.786916 0.965963 0.934673 O\n0.788624 0.017051 0.763561 O\n0.653128 0.263010 0.668033 O\n0.796604 0.213832 0.425907 O\n0.793383 0.194327 0.254044 O\n",
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"formula_full": "Li6 V6 P16 O58",
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{
"id": "mp-1212065",
"created_at": "2022-09-04T14:39:08.494174Z",
"structure_string": "K8 H4 Ru4 Cl20\n1.0\n7.362611 0.000000 0.000000\n0.000000 9.313602 0.000000\n0.000000 0.000000 13.766686\nK H Ru Cl\n8 4 4 20\ndirect\n0.851467 0.500402 0.851462 K\n0.148533 0.499598 0.148538 K\n0.351467 0.499598 0.648538 K\n0.148533 0.000402 0.148538 K\n0.648533 0.500402 0.351462 K\n0.851467 0.999598 0.851462 K\n0.648533 0.999598 0.351462 K\n0.351467 0.000402 0.648538 K\n0.944126 0.750000 0.509357 H\n0.055874 0.250000 0.490643 H\n0.444126 0.250000 0.990643 H\n0.555874 0.750000 0.009357 H\n0.814982 0.750000 0.602694 Ru\n0.185018 0.250000 0.397306 Ru\n0.314982 0.250000 0.897306 Ru\n0.685018 0.750000 0.102694 Ru\n0.604346 0.750000 0.752901 Cl\n0.395654 0.250000 0.247099 Cl\n0.104346 0.250000 0.747099 Cl\n0.895654 0.750000 0.252901 Cl\n0.823069 0.504057 0.596931 Cl\n0.176931 0.495943 0.403069 Cl\n0.323069 0.495943 0.903069 Cl\n0.176931 0.004057 0.403069 Cl\n0.676931 0.504057 0.096931 Cl\n0.823069 0.995943 0.596931 Cl\n0.676931 0.995943 0.096931 Cl\n0.323069 0.004057 0.903069 Cl\n0.078495 0.750000 0.703369 Cl\n0.921505 0.250000 0.296631 Cl\n0.578495 0.250000 0.796631 Cl\n0.421505 0.750000 0.203369 Cl\n0.554447 0.750000 0.498977 Cl\n0.445553 0.250000 0.501023 Cl\n0.054447 0.250000 0.001023 Cl\n0.945553 0.750000 0.998977 Cl\n",
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{
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"volume": 626.5507429425146,
"volume_molar": 5.89558869887875,
"formula_full": "Mg30 Cd1 Ni1 O32",
"formula_reduced": "Mg30CdNiO32",
"formula_anonymous": "ABC30D32",
"energy": -400.63527889,
"energy_per_atom": -6.25992623265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.11027889,
"band_gap": 3.3895,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0058562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.687000Z",
"spacegroup": 123
},
{
"id": "mp-1218499",
"created_at": "2022-09-04T14:39:11.589598Z",
"structure_string": "Sr3 La1 Ta3 O12\n1.0\n9.315356 -2.843560 0.000000\n9.315356 2.843560 0.000000\n8.447345 0.000000 4.848099\nSr La Ta O\n3 1 3 12\ndirect\n0.138345 0.138345 0.138345 Sr\n0.713581 0.713581 0.713581 Sr\n0.285959 0.285959 0.285959 Sr\n0.855992 0.855992 0.855992 La\n0.576976 0.576976 0.576976 Ta\n0.423032 0.423032 0.423032 Ta\n0.000135 0.000135 0.000135 Ta\n0.792732 0.792732 0.293163 O\n0.293163 0.792732 0.792732 O\n0.792732 0.293163 0.792732 O\n0.209257 0.209257 0.705742 O\n0.705742 0.209257 0.209257 O\n0.209257 0.705742 0.209257 O\n0.374850 0.374850 0.882743 O\n0.882743 0.374850 0.374850 O\n0.374850 0.882743 0.374850 O\n0.627389 0.627389 0.115878 O\n0.115878 0.627389 0.627389 O\n0.627389 0.115878 0.627389 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Sr",
"La",
"Ta",
"O"
],
"chemical_system": "La-O-Sr-Ta",
"density": 7.348423044377441,
"density_atomic": 0.0739759025302598,
"volume": 256.8403946437566,
"volume_molar": 8.140678996835012,
"formula_full": "Sr3 La1 Ta3 O12",
"formula_reduced": "Sr3LaTa3O12",
"formula_anonymous": "AB3C3D12",
"energy": -171.54881198,
"energy_per_atom": -9.028884841052632,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -163.30481198,
"band_gap": 3.2471,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.030000Z",
"spacegroup": 160
}
]
}