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{
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{
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"structure_string": "Sr4 H4 N4\n1.0\n3.945145 0.000000 0.000000\n0.000000 5.723023 0.000000\n0.000000 0.000000 7.573661\nSr H N\n4 4 4\ndirect\n0.750000 0.180851 0.350523 Sr\n0.750000 0.319149 0.850523 Sr\n0.250000 0.680851 0.149477 Sr\n0.250000 0.819149 0.649477 Sr\n0.250000 0.102512 0.022377 H\n0.250000 0.397488 0.522377 H\n0.750000 0.602512 0.477623 H\n0.750000 0.897488 0.977623 H\n0.250000 0.239856 0.111910 N\n0.250000 0.260144 0.611910 N\n0.750000 0.739856 0.388090 N\n0.750000 0.760144 0.888090 N\n",
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{
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{
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"structure_string": "Sr4 H8 O8\n1.0\n3.996871 0.000000 0.000000\n0.000000 6.077880 0.000000\n0.000000 0.000000 10.072124\nSr H O\n4 8 8\ndirect\n0.500000 0.346518 0.341218 Sr\n0.500000 0.653482 0.841218 Sr\n0.000000 0.160170 0.660472 Sr\n0.000000 0.839830 0.160472 Sr\n0.500000 0.426061 0.091040 H\n0.500000 0.573939 0.591040 H\n0.000000 0.064437 0.908095 H\n0.000000 0.935563 0.408095 H\n0.500000 0.088866 0.038694 H\n0.500000 0.911134 0.538694 H\n0.000000 0.373876 0.966596 H\n0.000000 0.626124 0.466596 H\n0.500000 0.586236 0.104578 O\n0.500000 0.413764 0.604578 O\n0.000000 0.902927 0.900707 O\n0.000000 0.097073 0.400707 O\n0.500000 0.105129 0.135360 O\n0.500000 0.894871 0.635360 O\n0.000000 0.383347 0.869428 O\n0.000000 0.616653 0.369428 O\n",
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{
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"structure_string": "Sr1 Ho2 Al2 O7\n1.0\n-1.861640 1.861640 9.765323\n1.861640 -1.861640 9.765323\n1.861640 1.861640 -9.765323\nSr Ho Al O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.317803 0.317803 0.000000 Ho\n0.682197 0.682197 0.000000 Ho\n0.097541 0.097541 0.000000 Al\n0.902459 0.902459 0.000000 Al\n0.606803 0.106803 0.500000 O\n0.393197 0.893197 0.500000 O\n0.106803 0.606803 0.500000 O\n0.893197 0.393197 0.500000 O\n0.000000 0.000000 0.000000 O\n0.205573 0.205573 0.000000 O\n0.794427 0.794427 0.000000 O\n",
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{
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{
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{
"id": "mp-1173187",
"created_at": "2022-09-04T14:46:33.251358Z",
"structure_string": "Sr1 Ho31 Al2 Si14 N13 O59\n1.0\n9.382021 0.000000 0.000000\n-0.340489 9.961844 0.000000\n-1.473380 -2.711010 18.125655\nSr Ho Al Si N O\n1 31 2 14 13 59\ndirect\n0.150918 0.895742 0.029578 Sr\n0.274924 0.552587 0.740371 Ho\n0.976035 0.645170 0.849843 Ho\n0.363528 0.659623 0.936393 Ho\n0.188028 0.277379 0.503803 Ho\n0.532123 0.378093 0.547709 Ho\n0.091811 0.269598 0.702037 Ho\n0.453573 0.346814 0.827083 Ho\n0.048972 0.340439 0.899689 Ho\n0.315222 0.003371 0.246122 Ho\n0.021141 0.160167 0.346651 Ho\n0.427378 0.017560 0.460165 Ho\n0.809780 0.070244 0.590131 Ho\n0.417848 0.059801 0.645594 Ho\n0.805919 0.095733 0.791631 Ho\n0.570590 0.017153 0.111560 Ho\n0.475984 0.061086 0.926418 Ho\n0.914652 0.890987 0.177892 Ho\n0.599635 0.819811 0.301207 Ho\n0.101522 0.835167 0.347637 Ho\n0.603551 0.779995 0.565004 Ho\n0.950450 0.799418 0.668569 Ho\n0.555985 0.818354 0.756851 Ho\n0.044607 0.552608 0.067902 Ho\n0.431702 0.662407 0.121789 Ho\n0.847104 0.576751 0.250309 Ho\n0.443359 0.605705 0.414115 Ho\n0.915242 0.652112 0.489689 Ho\n0.679125 0.402449 0.048239 Ho\n0.167816 0.335536 0.200706 Ho\n0.527938 0.383878 0.245382 Ho\n0.863388 0.145197 0.003225 Ho\n0.876421 0.346962 0.547207 Al\n0.248351 0.623575 0.262938 Al\n0.216553 0.855467 0.828580 Si\n0.734710 0.713666 0.028108 Si\n0.286054 0.616654 0.587985 Si\n0.732591 0.369375 0.733870 Si\n0.268986 0.347789 0.356769 Si\n0.294645 0.186284 0.075504 Si\n0.665512 0.141358 0.316863 Si\n0.209858 0.067166 0.788790 Si\n0.770352 0.864802 0.897240 Si\n0.183589 0.810483 0.502105 Si\n0.745093 0.557598 0.669007 Si\n0.771728 0.421723 0.411057 Si\n0.330254 0.375698 0.983754 Si\n0.830705 0.204214 0.184858 Si\n0.815118 0.752121 0.951996 N\n0.619388 0.424552 0.666887 N\n0.925575 0.377475 0.455822 N\n0.668455 0.159747 0.224372 N\n0.692089 0.009086 0.903980 N\n0.371240 0.698946 0.671582 N\n0.395289 0.850624 0.853109 N\n0.714056 0.719849 0.668882 N\n0.136334 0.697495 0.558924 N\n0.400357 0.291251 0.144028 N\n0.326730 0.480891 0.307853 N\n0.807869 0.373980 0.163043 N\n0.204028 0.272522 0.014522 N\n0.377046 0.057923 0.033173 O\n0.138647 0.810744 0.900923 O\n0.117864 0.739405 0.762874 O\n0.818928 0.526703 0.754258 O\n0.242430 0.459389 0.597438 O\n0.053086 0.563396 0.948900 O\n0.438680 0.565535 0.827580 O\n0.082447 0.460600 0.788944 O\n0.423514 0.611336 0.534076 O\n0.868286 0.514374 0.605143 O\n0.374502 0.373662 0.436911 O\n0.320217 0.332007 0.724663 O\n0.007387 0.229581 0.576563 O\n0.389894 0.198991 0.547123 O\n0.686341 0.314827 0.808879 O\n0.320750 0.528663 0.028985 O\n0.839003 0.251403 0.700989 O\n0.277594 0.407230 0.900488 O\n0.312172 0.223590 0.287303 O\n0.658311 0.308788 0.355515 O\n0.198342 0.116333 0.134895 O\n0.200676 0.080698 0.417032 O\n0.522459 0.050608 0.336715 O\n0.084060 0.980573 0.267696 O\n0.713777 0.247986 0.538905 O\n0.083634 0.178591 0.800167 O\n0.584196 0.995103 0.562379 O\n0.217696 0.055091 0.698074 O\n0.488854 0.315424 0.965096 O\n0.934068 0.145508 0.898690 O\n0.721467 0.857409 0.086434 O\n0.591408 0.026378 0.731763 O\n0.486153 0.884537 0.192412 O\n0.358242 0.140616 0.835347 O\n0.058113 0.774975 0.117684 O\n0.368289 0.794053 0.043480 O\n0.805096 0.076930 0.353568 O\n0.288005 0.939940 0.538927 O\n0.822418 0.797142 0.263699 O\n0.317478 0.796846 0.291964 O\n0.903117 0.999881 0.689889 O\n0.431012 0.826676 0.650675 O\n0.834735 0.826801 0.557243 O\n0.819956 0.821987 0.814122 O\n0.816059 0.610987 0.080061 O\n0.069600 0.637503 0.286502 O\n0.580346 0.623762 0.008053 O\n0.240477 0.555103 0.168160 O\n0.563529 0.799207 0.421303 O\n0.025619 0.834698 0.457274 O\n0.585918 0.605291 0.249088 O\n0.263770 0.743127 0.428835 O\n0.666784 0.510566 0.470655 O\n0.959424 0.435121 0.163347 O\n0.498967 0.400618 0.126363 O\n0.885920 0.358428 0.002971 O\n0.818680 0.545103 0.364558 O\n0.974298 0.244363 0.248022 O\n0.658487 0.165601 0.044298 O\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Sr",
"Ho",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ho-N-O-Si-Sr",
"density": 6.639622598953709,
"density_atomic": 0.07083557104993282,
"volume": 1694.0641293822646,
"volume_molar": 8.501577203005708,
"formula_full": "Sr1 Ho31 Al2 Si14 N13 O59",
"formula_reduced": "SrHo31Al2Si14N13O59",
"formula_anonymous": "AB2C13D14E31F59",
"energy": -993.92292737,
"energy_per_atom": -8.282691061416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.69692737,
"band_gap": 1.8576999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.038000Z",
"spacegroup": 1
},
{
"id": "mp-1218261",
"created_at": "2022-09-04T14:42:48.233271Z",
"structure_string": "Sr2 Ho2 Mn4 O12\n1.0\n5.447718 0.000000 0.000000\n0.000000 5.577909 0.000000\n0.000000 0.000000 7.661502\nSr Ho Mn O\n2 2 4 12\ndirect\n0.503558 0.277670 0.500000 Sr\n0.003558 0.722330 0.000000 Sr\n0.983164 0.811578 0.500000 Ho\n0.483164 0.188422 0.000000 Ho\n0.999596 0.256334 0.750931 Mn\n0.499596 0.743666 0.250931 Mn\n0.999596 0.256334 0.249069 Mn\n0.499596 0.743666 0.749069 Mn\n0.225886 0.977881 0.786283 O\n0.303480 0.449365 0.200644 O\n0.803480 0.550635 0.299356 O\n0.725886 0.022119 0.713717 O\n0.803480 0.550635 0.700644 O\n0.725886 0.022119 0.286283 O\n0.225886 0.977881 0.213717 O\n0.303480 0.449365 0.799356 O\n0.057358 0.217932 0.500000 O\n0.397996 0.736389 0.500000 O\n0.897996 0.263611 0.000000 O\n0.557358 0.782068 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ho",
"Mn",
"O"
],
"chemical_system": "Ho-Mn-O-Sr",
"density": 6.539512130276936,
"density_atomic": 0.08590729279780973,
"volume": 232.80910559097393,
"volume_molar": 7.01004602039274,
"formula_full": "Sr2 Ho2 Mn4 O12",
"formula_reduced": "SrHoMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -163.61444253999997,
"energy_per_atom": -8.180722127,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.69844254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.341000Z",
"spacegroup": 31
},
{
"id": "mp-971996",
"created_at": "2022-09-04T14:44:44.821171Z",
"structure_string": "Sr1 Ho1 O3\n1.0\n4.355383 0.000000 0.000000\n0.000000 4.355383 0.000000\n0.000000 0.000000 4.355383\nSr Ho O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ho\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Ho",
"O"
],
"chemical_system": "Ho-O-Sr",
"density": 6.040663396361041,
"density_atomic": 0.060518889378056544,
"volume": 82.61883275427296,
"volume_molar": 9.950844805462605,
"formula_full": "Sr1 Ho1 O3",
"formula_reduced": "SrHoO3",
"formula_anonymous": "ABC3",
"energy": -36.40411844,
"energy_per_atom": -7.280823688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -34.34311844,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9999566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.211000Z",
"spacegroup": 221
}
]
}