HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=46",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=44",
"results": [
{
"id": "mp-554946",
"created_at": "2022-09-04T14:41:16.515333Z",
"structure_string": "Si48 O96\n1.0\n-6.789645 10.119460 10.199432\n6.789645 -10.119460 10.199432\n6.789645 10.119460 -10.199432\nSi O\n48 96\ndirect\n0.311628 0.980117 0.049679 Si\n0.545632 0.559968 0.257741 Si\n0.852859 0.719004 0.420162 Si\n0.474248 0.142909 0.062390 Si\n0.696756 0.968980 0.425740 Si\n0.236144 0.922275 0.308493 Si\n0.690701 0.954322 0.016922 Si\n0.069562 0.738051 0.049679 Si\n0.092852 0.955224 0.424754 Si\n0.302227 0.559968 0.014335 Si\n0.688372 0.738051 0.668489 Si\n0.309299 0.326221 0.263622 Si\n0.853067 0.125952 0.430796 Si\n0.386218 0.072349 0.308493 Si\n0.697773 0.712108 0.257741 Si\n0.146933 0.577730 0.272885 Si\n0.147141 0.567303 0.866145 Si\n0.525752 0.588143 0.668661 Si\n0.380354 0.309800 0.080448 Si\n0.154966 0.074454 0.075887 Si\n0.298842 0.719004 0.866145 Si\n0.454368 0.712108 0.014335 Si\n0.373049 0.702951 0.693590 Si\n0.001433 0.920921 0.075887 Si\n0.763856 0.072349 0.686132 Si\n0.469530 0.331902 0.424754 Si\n0.303244 0.728984 0.272224 Si\n0.304845 0.577730 0.430796 Si\n0.845034 0.920921 0.919488 Si\n0.919481 0.588143 0.062390 Si\n0.456760 0.728984 0.425740 Si\n0.695155 0.125952 0.272885 Si\n0.009361 0.702951 0.329902 Si\n0.930438 0.980117 0.668489 Si\n0.619646 0.700094 0.929446 Si\n0.229352 0.309800 0.929446 Si\n0.530470 0.955224 0.862372 Si\n0.080519 0.142909 0.668661 Si\n0.626951 0.320541 0.329902 Si\n0.062599 0.326221 0.016922 Si\n0.613782 0.922275 0.686132 Si\n0.907148 0.331902 0.862372 Si\n0.937401 0.954322 0.263622 Si\n0.990639 0.320541 0.693590 Si\n0.701158 0.567303 0.420162 Si\n0.998567 0.074454 0.919488 Si\n0.770648 0.700094 0.080448 Si\n0.543240 0.968980 0.272224 Si\n0.991391 0.014185 0.787647 O\n0.309659 0.036762 0.346421 O\n0.665104 0.841251 0.683590 O\n0.079169 0.443455 0.149852 O\n0.613077 0.995682 0.382605 O\n0.463141 0.432049 0.142477 O\n0.302682 0.683361 0.746651 O\n0.157661 0.841251 0.176147 O\n0.497282 0.827368 0.156402 O\n0.773462 0.796255 0.787647 O\n0.289571 0.432049 0.968907 O\n0.596573 0.648398 0.642960 O\n0.689784 0.253498 0.337029 O\n0.536859 0.679336 0.968907 O\n0.226538 0.014185 0.022793 O\n0.419942 0.207033 0.037293 O\n0.301305 0.265426 0.964121 O\n0.994563 0.046388 0.642960 O\n0.842339 0.018486 0.683590 O\n0.433846 0.215717 0.404324 O\n0.599462 0.035517 0.241251 O\n0.443390 0.637416 0.684528 O\n0.400538 0.641789 0.436055 O\n0.063289 0.443968 0.746651 O\n0.203969 0.547939 0.945439 O\n0.385830 0.600681 0.986511 O\n0.064292 0.844198 0.413627 O\n0.395542 0.314709 0.323733 O\n0.008609 0.796255 0.022793 O\n0.009024 0.928190 0.323733 O\n0.796031 0.741469 0.343970 O\n0.569430 0.349336 0.413627 O\n0.084155 0.059195 0.975039 O\n0.502718 0.659120 0.330086 O\n0.018156 0.213869 0.000339 O\n0.916469 0.253498 0.563714 O\n0.697318 0.443968 0.380679 O\n0.214964 0.610261 0.825225 O\n0.784074 0.145598 0.361524 O\n0.666959 0.839408 0.000174 O\n0.397500 0.741469 0.945439 O\n0.333041 0.333215 0.172448 O\n0.915845 0.890884 0.975039 O\n0.047112 0.241137 0.684528 O\n0.566154 0.970478 0.781871 O\n0.952888 0.637416 0.194025 O\n0.110824 0.076013 0.556534 O\n0.556610 0.241137 0.194025 O\n0.893699 0.838286 0.559987 O\n0.708067 0.018240 0.554711 O\n0.698695 0.662816 0.964121 O\n0.990976 0.314709 0.919166 O\n0.786470 0.982183 0.000339 O\n0.215926 0.577451 0.361524 O\n0.690341 0.036762 0.727102 O\n0.334896 0.018486 0.176147 O\n0.614170 0.600681 0.214851 O\n0.188607 0.970478 0.404324 O\n0.706397 0.070683 0.149852 O\n0.830259 0.617351 0.037293 O\n0.920831 0.070683 0.364286 O\n0.293603 0.443455 0.364286 O\n0.386923 0.769528 0.382605 O\n0.839234 0.839408 0.172448 O\n0.106301 0.666288 0.944587 O\n0.981844 0.982183 0.195713 O\n0.291933 0.846644 0.310173 O\n0.169741 0.207033 0.787092 O\n0.519479 0.076013 0.965188 O\n0.463529 0.018240 0.310173 O\n0.403427 0.046388 0.051825 O\n0.160766 0.333215 0.000174 O\n0.811393 0.215717 0.781871 O\n0.097905 0.011523 0.109428 O\n0.670966 0.827368 0.330086 O\n0.935708 0.349336 0.779906 O\n0.083531 0.647245 0.337029 O\n0.213530 0.213869 0.195713 O\n0.329034 0.659120 0.156402 O\n0.602500 0.547939 0.343970 O\n0.480521 0.445709 0.556534 O\n0.205734 0.641789 0.241251 O\n0.580058 0.617351 0.787092 O\n0.785036 0.610261 0.395297 O\n0.310216 0.647245 0.563714 O\n0.710429 0.679336 0.142477 O\n0.902095 0.011523 0.913618 O\n0.536471 0.846644 0.554711 O\n0.278299 0.838286 0.944587 O\n0.721701 0.666288 0.559987 O\n0.604458 0.928190 0.919166 O\n0.794266 0.035517 0.436055 O\n0.936711 0.683361 0.380679 O\n0.430570 0.844198 0.779906 O\n0.005437 0.648398 0.051825 O\n0.889176 0.445709 0.965188 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.708484161020461,
"density_atomic": 0.05137148360279451,
"volume": 2803.111568928227,
"volume_molar": 11.722730856993211,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1204.24994728,
"energy_per_atom": -8.362846856111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.29794728,
"band_gap": 5.863,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.929000Z",
"spacegroup": 44
},
{
"id": "mp-600060",
"created_at": "2022-09-04T14:40:39.954521Z",
"structure_string": "Si48 O96\n1.0\n9.768834 0.000000 0.000000\n0.000000 12.322808 0.000000\n0.000000 0.000000 23.000470\nSi O\n48 96\ndirect\n0.334208 0.876318 0.862924 Si\n0.834208 0.623682 0.637076 Si\n0.665792 0.376318 0.137076 Si\n0.165792 0.123682 0.362924 Si\n0.665792 0.123682 0.137076 Si\n0.165792 0.376318 0.362924 Si\n0.334208 0.623682 0.862924 Si\n0.834208 0.876318 0.637076 Si\n0.652176 0.876995 0.527931 Si\n0.152176 0.623005 0.972069 Si\n0.347824 0.376995 0.472069 Si\n0.847824 0.123005 0.027931 Si\n0.347824 0.123005 0.472069 Si\n0.847824 0.376995 0.027931 Si\n0.652176 0.623005 0.527931 Si\n0.152176 0.876995 0.972069 Si\n0.883381 0.527729 0.922278 Si\n0.383381 0.972271 0.577722 Si\n0.116619 0.027729 0.077722 Si\n0.616619 0.472271 0.422278 Si\n0.116619 0.472271 0.077722 Si\n0.616619 0.027729 0.422278 Si\n0.883381 0.972271 0.922278 Si\n0.383381 0.527729 0.577722 Si\n0.145768 0.873899 0.654734 Si\n0.645768 0.626101 0.845266 Si\n0.854232 0.373899 0.345266 Si\n0.354232 0.126101 0.154734 Si\n0.854232 0.126101 0.345266 Si\n0.354232 0.373899 0.154734 Si\n0.145768 0.626101 0.654734 Si\n0.645768 0.873899 0.845266 Si\n0.974321 0.125464 0.818396 Si\n0.474321 0.374536 0.681604 Si\n0.025679 0.625464 0.181604 Si\n0.525679 0.874536 0.318396 Si\n0.025679 0.874536 0.181604 Si\n0.525679 0.625464 0.318396 Si\n0.974321 0.374536 0.818396 Si\n0.474321 0.125464 0.681604 Si\n0.232610 0.470910 0.758088 Si\n0.732610 0.029090 0.741912 Si\n0.767390 0.970910 0.241912 Si\n0.267390 0.529090 0.258088 Si\n0.767390 0.529090 0.241912 Si\n0.267390 0.970910 0.258088 Si\n0.232610 0.029090 0.758088 Si\n0.732610 0.470910 0.741912 Si\n0.294592 0.750000 0.849648 O\n0.794592 0.750000 0.650352 O\n0.705408 0.250000 0.150352 O\n0.205408 0.250000 0.349648 O\n0.249232 0.919130 0.919085 O\n0.749232 0.580870 0.580915 O\n0.750768 0.419130 0.080915 O\n0.250768 0.080870 0.419085 O\n0.750768 0.080870 0.080915 O\n0.250768 0.419130 0.419085 O\n0.249232 0.580870 0.919085 O\n0.749232 0.919130 0.580915 O\n0.497284 0.886353 0.876798 O\n0.997284 0.613647 0.623202 O\n0.502716 0.386353 0.123202 O\n0.002716 0.113647 0.376798 O\n0.502716 0.113647 0.123202 O\n0.002716 0.386353 0.376798 O\n0.497284 0.613647 0.876798 O\n0.997284 0.886353 0.623202 O\n0.296881 0.948868 0.806811 O\n0.796881 0.551132 0.693189 O\n0.703119 0.448868 0.193189 O\n0.203119 0.051132 0.306811 O\n0.703119 0.051132 0.193189 O\n0.203119 0.448868 0.306811 O\n0.296881 0.551132 0.806811 O\n0.796881 0.948868 0.693189 O\n0.683168 0.750000 0.514437 O\n0.183168 0.750000 0.985563 O\n0.316832 0.250000 0.485563 O\n0.816832 0.250000 0.014437 O\n0.686239 0.947776 0.470197 O\n0.186239 0.552224 0.029803 O\n0.313761 0.447776 0.529803 O\n0.813761 0.052224 0.970197 O\n0.313761 0.052224 0.529803 O\n0.813761 0.447776 0.970197 O\n0.686239 0.552224 0.470197 O\n0.186239 0.947776 0.029803 O\n0.491673 0.891579 0.545837 O\n0.991673 0.608421 0.954163 O\n0.508327 0.391579 0.454163 O\n0.008327 0.108421 0.045837 O\n0.508327 0.108421 0.454163 O\n0.008327 0.391579 0.045837 O\n0.491673 0.608421 0.545837 O\n0.991673 0.891579 0.954163 O\n0.963261 0.456204 0.873531 O\n0.463261 0.043796 0.626469 O\n0.036739 0.956204 0.126469 O\n0.536739 0.543796 0.373531 O\n0.036739 0.543796 0.126469 O\n0.536739 0.956204 0.373531 O\n0.963261 0.043796 0.873531 O\n0.463261 0.456204 0.626469 O\n0.765191 0.600692 0.892194 O\n0.265191 0.899308 0.607806 O\n0.234809 0.100692 0.107806 O\n0.734809 0.399308 0.392194 O\n0.234809 0.399308 0.107806 O\n0.734809 0.100692 0.392194 O\n0.765191 0.899308 0.892194 O\n0.265191 0.600692 0.607806 O\n0.163578 0.750000 0.678739 O\n0.663578 0.750000 0.821261 O\n0.836422 0.250000 0.321261 O\n0.336422 0.250000 0.178739 O\n0.154187 0.542662 0.708967 O\n0.654187 0.957338 0.791033 O\n0.845813 0.042662 0.291033 O\n0.345813 0.457338 0.208967 O\n0.845813 0.457338 0.291033 O\n0.345813 0.042662 0.208967 O\n0.154187 0.957338 0.708967 O\n0.654187 0.542662 0.791033 O\n0.958598 0.250000 0.841018 O\n0.458598 0.250000 0.658982 O\n0.041402 0.750000 0.158982 O\n0.541402 0.750000 0.341018 O\n0.353994 0.400646 0.728407 O\n0.853994 0.099354 0.771593 O\n0.646006 0.900646 0.271593 O\n0.146006 0.599354 0.228407 O\n0.646006 0.599354 0.271593 O\n0.146006 0.900646 0.228407 O\n0.353994 0.099354 0.728407 O\n0.853994 0.400646 0.771593 O\n0.123577 0.388708 0.787979 O\n0.623577 0.111292 0.712021 O\n0.876423 0.888708 0.212021 O\n0.376423 0.611292 0.287979 O\n0.876423 0.611292 0.212021 O\n0.376423 0.888708 0.287979 O\n0.123577 0.111292 0.787979 O\n0.623577 0.388708 0.712021 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7296658799735356,
"density_atomic": 0.05200838522161136,
"volume": 2768.7842909639658,
"volume_molar": 11.57917273212625,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1204.19365325,
"energy_per_atom": -8.362455925347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.24165325,
"band_gap": 5.683199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.690000Z",
"spacegroup": 62
},
{
"id": "mp-1218677",
"created_at": "2022-09-04T14:43:50.224205Z",
"structure_string": "Sr1 Ca3 Zr16 P24 O96\n1.0\n-8.932754 5.157328 -7.707964\n-0.000000 -10.314656 -7.707964\n-8.932754 -5.157328 7.707964\nSr Ca Zr P O\n1 3 16 24 96\ndirect\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n-0.000000 0.500000 0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n0.641356 0.141301 0.358654 Zr\n0.141346 0.141356 0.858699 Zr\n0.141259 0.641259 0.358741 Zr\n0.641301 0.641346 0.858644 Zr\n0.358644 0.858699 0.641346 Zr\n0.858654 0.858644 0.141301 Zr\n0.858741 0.358741 0.641259 Zr\n0.358699 0.358654 0.141356 Zr\n0.649093 0.648580 0.351793 Zr\n0.148580 0.648207 0.850907 Zr\n0.148207 0.149093 0.351420 Zr\n0.649829 0.149829 0.850171 Zr\n0.350907 0.351420 0.648207 Zr\n0.851420 0.351793 0.149093 Zr\n0.851793 0.850907 0.648580 Zr\n0.350171 0.850171 0.149829 Zr\n0.743750 0.605562 0.606264 P\n0.243399 0.605201 0.106161 P\n0.243650 0.105575 0.606168 P\n0.745120 0.106262 0.106141 P\n0.605575 0.393832 0.256350 P\n0.105562 0.393736 0.756250 P\n0.105201 0.893839 0.256601 P\n0.606262 0.893859 0.754880 P\n0.393839 0.743399 0.394799 P\n0.893832 0.743650 0.894425 P\n0.893736 0.243750 0.394438 P\n0.393859 0.245120 0.893738 P\n0.256250 0.394438 0.393736 P\n0.756601 0.394799 0.893839 P\n0.756350 0.894425 0.393832 P\n0.254880 0.893738 0.893859 P\n0.394425 0.606168 0.743650 P\n0.894438 0.606264 0.243750 P\n0.894799 0.106161 0.743399 P\n0.393738 0.106141 0.245120 P\n0.606161 0.256601 0.605201 P\n0.106168 0.256350 0.105575 P\n0.106264 0.756250 0.605562 P\n0.606141 0.754880 0.106262 P\n0.673769 0.612527 0.700274 O\n0.173587 0.612148 0.200292 O\n0.173833 0.112453 0.700291 O\n0.673479 0.112213 0.199062 O\n0.612453 0.299709 0.326167 O\n0.112527 0.299726 0.826231 O\n0.112148 0.799708 0.326413 O\n0.612213 0.800938 0.826521 O\n0.299708 0.673587 0.387852 O\n0.799709 0.673833 0.887547 O\n0.799726 0.173769 0.387473 O\n0.300938 0.173479 0.887787 O\n0.326231 0.387473 0.299726 O\n0.826413 0.387852 0.799708 O\n0.826167 0.887547 0.299709 O\n0.326521 0.887787 0.800938 O\n0.387547 0.700291 0.673833 O\n0.887473 0.700274 0.173769 O\n0.887852 0.200292 0.673587 O\n0.387787 0.199062 0.173479 O\n0.700292 0.326413 0.612148 O\n0.200291 0.326167 0.112453 O\n0.200274 0.826231 0.612527 O\n0.699062 0.826521 0.112213 O\n0.177354 0.486415 0.386794 O\n0.677484 0.486690 0.886803 O\n0.677404 0.986434 0.386743 O\n0.176794 0.986393 0.886340 O\n0.486434 0.613257 0.822596 O\n0.986415 0.613206 0.322646 O\n0.986690 0.113197 0.822516 O\n0.486393 0.113660 0.323206 O\n0.613197 0.177484 0.513310 O\n0.113257 0.177404 0.013566 O\n0.113206 0.677354 0.513585 O\n0.613660 0.676794 0.013607 O\n0.822646 0.513585 0.613206 O\n0.322516 0.513310 0.113197 O\n0.322596 0.013566 0.613257 O\n0.823206 0.013607 0.113660 O\n0.513566 0.386743 0.177404 O\n0.013585 0.386794 0.677354 O\n0.013310 0.886803 0.177484 O\n0.513607 0.886340 0.676794 O\n0.386803 0.822516 0.486690 O\n0.886743 0.822596 0.986434 O\n0.886794 0.322646 0.486415 O\n0.386340 0.323206 0.986393 O\n0.492676 0.670402 0.410899 O\n0.992527 0.670497 0.910611 O\n0.992408 0.170591 0.410743 O\n0.494428 0.174947 0.907949 O\n0.670591 0.589257 0.507592 O\n0.170402 0.589101 0.007324 O\n0.170497 0.089389 0.507473 O\n0.674947 0.092051 0.005572 O\n0.589389 0.492527 0.329503 O\n0.089257 0.492408 0.829409 O\n0.089101 0.992676 0.329598 O\n0.592051 0.994428 0.825053 O\n0.507324 0.329598 0.589101 O\n0.007473 0.329503 0.089389 O\n0.007592 0.829409 0.589257 O\n0.505572 0.825053 0.092051 O\n0.329409 0.410743 0.492408 O\n0.829598 0.410899 0.992676 O\n0.829503 0.910611 0.492527 O\n0.325053 0.907949 0.994428 O\n0.410611 0.507473 0.670497 O\n0.910743 0.507592 0.170591 O\n0.910899 0.007324 0.670402 O\n0.407949 0.005572 0.174947 O\n0.098191 0.696146 0.706754 O\n0.599796 0.694579 0.207435 O\n0.598264 0.196695 0.706279 O\n0.098240 0.196293 0.206877 O\n0.194579 0.792565 0.900204 O\n0.696293 0.793123 0.401760 O\n0.696695 0.293721 0.901736 O\n0.196146 0.293246 0.401809 O\n0.293123 0.598240 0.803707 O\n0.793246 0.598191 0.303854 O\n0.793721 0.098264 0.803305 O\n0.292565 0.099796 0.305421 O\n0.901809 0.303854 0.293246 O\n0.400203 0.305421 0.792565 O\n0.401736 0.803305 0.293721 O\n0.901760 0.803707 0.793123 O\n0.805421 0.207435 0.099796 O\n0.303707 0.206877 0.598240 O\n0.303305 0.706279 0.098264 O\n0.803854 0.706754 0.598191 O\n0.706877 0.401760 0.196293 O\n0.206754 0.401809 0.696146 O\n0.206279 0.901736 0.196695 O\n0.707435 0.900204 0.694579 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sr-Zr",
"density": 3.076009949166505,
"density_atomic": 0.06570932118431233,
"volume": 2130.5957431412953,
"volume_molar": 9.16481961989549,
"formula_full": "Sr1 Ca3 Zr16 P24 O96",
"formula_reduced": "SrCa3Zr16(PO4)24",
"formula_anonymous": "AB3C16D24E96",
"energy": -1204.10853865,
"energy_per_atom": -8.600775276071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.15653865,
"band_gap": 4.177,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0064051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.395000Z",
"spacegroup": 148
},
{
"id": "mp-707302",
"created_at": "2022-09-04T14:46:39.999127Z",
"structure_string": "Rb10 Al24 Cd7 Si24 O96\n1.0\n-17.822167 0.000000 0.000000\n-8.903820 -15.443424 0.000000\n-8.900810 -5.130481 14.581096\nRb Al Cd Si O\n10 24 7 24 96\ndirect\n0.740855 0.740701 0.272966 Rb\n0.589748 0.154733 0.588880 Rb\n0.156126 0.590716 0.587706 Rb\n0.591413 0.591396 0.157641 Rb\n0.250527 0.750504 0.250760 Rb\n0.750522 0.250303 0.251023 Rb\n0.160791 0.161682 0.587510 Rb\n0.590471 0.155229 0.163545 Rb\n0.155217 0.589455 0.163632 Rb\n0.249385 0.249552 0.250329 Rb\n0.607418 0.787973 0.963895 Al\n0.964903 0.608014 0.788560 Al\n0.788696 0.963321 0.607223 Al\n0.789036 0.138616 0.968962 Al\n0.139056 0.968809 0.789045 Al\n0.139120 0.602095 0.969526 Al\n0.214295 0.398197 0.860795 Al\n0.601883 0.137908 0.789035 Al\n0.970068 0.137272 0.602449 Al\n0.398902 0.027041 0.859341 Al\n0.139439 0.789582 0.601597 Al\n0.966543 0.789708 0.137191 Al\n0.026412 0.216146 0.860133 Al\n0.860023 0.215227 0.396169 Al\n0.605333 0.966163 0.138590 Al\n0.029413 0.857999 0.396839 Al\n0.396489 0.859706 0.214171 Al\n0.789236 0.604992 0.138793 Al\n0.858681 0.396919 0.030432 Al\n0.858254 0.029945 0.216103 Al\n0.215552 0.859541 0.029602 Al\n0.215858 0.028910 0.395427 Al\n0.029829 0.396291 0.214741 Al\n0.395870 0.214157 0.029738 Al\n0.998182 0.998961 0.007497 Cd\n0.994078 0.502012 0.002776 Cd\n0.502366 0.992746 0.002486 Cd\n0.999501 0.998833 0.494532 Cd\n0.167502 0.775458 0.777094 Cd\n0.779218 0.156762 0.780108 Cd\n0.215201 0.216080 0.854137 Cd\n0.789328 0.604158 0.963830 Si\n0.604900 0.964180 0.789205 Si\n0.964819 0.789135 0.604449 Si\n0.141920 0.788796 0.964861 Si\n0.966366 0.138583 0.789237 Si\n0.603603 0.140843 0.965999 Si\n0.140967 0.604691 0.788059 Si\n0.397004 0.210873 0.856467 Si\n0.142754 0.965751 0.603392 Si\n0.035365 0.399207 0.855266 Si\n0.788717 0.140162 0.603987 Si\n0.789721 0.964849 0.141256 Si\n0.210149 0.036462 0.856727 Si\n0.210911 0.854879 0.397631 Si\n0.964910 0.603827 0.141237 Si\n0.852996 0.036676 0.399845 Si\n0.603981 0.788856 0.141817 Si\n0.854337 0.398743 0.210919 Si\n0.399541 0.854122 0.036210 Si\n0.036997 0.853747 0.210370 Si\n0.855247 0.210328 0.036798 Si\n0.037398 0.210204 0.398059 Si\n0.399227 0.036964 0.210067 Si\n0.210221 0.397713 0.036888 Si\n0.686995 0.678541 0.983612 O\n0.410392 0.958417 0.969274 O\n0.971012 0.409079 0.958146 O\n0.777056 0.504911 0.001494 O\n0.632611 0.858573 0.851256 O\n0.852743 0.632115 0.858188 O\n0.505379 0.006481 0.774552 O\n0.958196 0.160532 0.969028 O\n0.160544 0.970965 0.957959 O\n0.679238 0.986338 0.687383 O\n0.987327 0.686754 0.678887 O\n0.217831 0.780709 0.995147 O\n0.858752 0.851018 0.633854 O\n0.155056 0.687703 0.975261 O\n0.682138 0.153653 0.975337 O\n0.000236 0.213350 0.779045 O\n0.003794 0.775417 0.505845 O\n0.957177 0.969027 0.409701 O\n0.506058 0.217757 0.996227 O\n0.854706 0.153042 0.849045 O\n0.157258 0.849075 0.852215 O\n0.979454 0.150076 0.687961 O\n0.160138 0.412670 0.969682 O\n0.157063 0.639408 0.849686 O\n0.640010 0.154620 0.854357 O\n0.410463 0.161111 0.957694 O\n0.154226 0.978412 0.680968 O\n0.318240 0.310309 0.844222 O\n0.036499 0.599080 0.840627 O\n0.594061 0.026797 0.843023 O\n0.850975 0.152418 0.641918 O\n0.157753 0.853903 0.640538 O\n0.216312 0.506060 0.777832 O\n0.495186 0.214493 0.775332 O\n0.968969 0.957519 0.163308 O\n0.776167 0.002977 0.214869 O\n0.218222 0.998196 0.505934 O\n0.156671 0.683092 0.687996 O\n0.688042 0.155397 0.682788 O\n0.146211 0.357888 0.849531 O\n0.356948 0.147010 0.849987 O\n0.017878 0.497860 0.775063 O\n0.841069 0.035788 0.597450 O\n0.027348 0.842544 0.595091 O\n0.028285 0.320222 0.841515 O\n0.309688 0.028243 0.843573 O\n0.851164 0.857025 0.157342 O\n0.779621 0.217852 0.506910 O\n0.218536 0.775554 0.496933 O\n0.145712 0.146656 0.849882 O\n0.687521 0.981590 0.150537 O\n0.981967 0.680248 0.149988 O\n0.969725 0.161621 0.412319 O\n0.161889 0.957520 0.411649 O\n0.004026 0.505793 0.214708 O\n0.633447 0.851428 0.158171 O\n0.857021 0.633472 0.158690 O\n0.311938 0.842369 0.321065 O\n0.841393 0.322093 0.312317 O\n0.774015 0.011948 0.499655 O\n0.211988 0.016256 0.776075 O\n0.025106 0.034012 0.842227 O\n0.505209 0.776914 0.216496 O\n0.775039 0.498131 0.216043 O\n0.845296 0.142951 0.368549 O\n0.144208 0.845942 0.367159 O\n0.411119 0.969918 0.162186 O\n0.957925 0.410496 0.162652 O\n0.679906 0.686612 0.156226 O\n0.838725 0.026710 0.322918 O\n0.597536 0.839625 0.036017 O\n0.365720 0.847381 0.142331 O\n0.846880 0.365683 0.144880 O\n0.841302 0.595358 0.026894 O\n0.026077 0.839374 0.311697 O\n0.846538 0.144318 0.142454 O\n0.143270 0.845730 0.143480 O\n0.498752 0.775571 0.010309 O\n0.037217 0.023470 0.598438 O\n0.011418 0.215520 0.498375 O\n0.012893 0.775125 0.212264 O\n0.322299 0.843508 0.022851 O\n0.845608 0.310832 0.022771 O\n0.143751 0.143682 0.368643 O\n0.776972 0.216889 0.008371 O\n0.026671 0.311274 0.321573 O\n0.322675 0.026240 0.311466 O\n0.842168 0.026187 0.035147 O\n0.036512 0.841623 0.022649 O\n0.499074 0.013134 0.214215 O\n0.145009 0.366329 0.142990 O\n0.367407 0.143657 0.144188 O\n0.217656 0.497020 0.009565 O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.8615773276831362,
"density_atomic": 0.04011729136528531,
"volume": 4013.2320633022127,
"volume_molar": 15.01133440232991,
"formula_full": "Rb10 Al24 Cd7 Si24 O96",
"formula_reduced": "Rb10Al24Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1203.91713932,
"energy_per_atom": -7.477746206956521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.96513932,
"band_gap": 2.2832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.335000Z",
"spacegroup": 1
},
{
"id": "mp-600072",
"created_at": "2022-09-04T14:46:54.097160Z",
"structure_string": "Si48 O96\n1.0\n18.581735 0.000000 0.000000\n0.000000 18.581735 0.000000\n0.000000 0.000000 9.391740\nSi O\n48 96\ndirect\n0.304706 0.315746 0.337261 Si\n0.815746 0.195294 0.337261 Si\n0.184254 0.804706 0.337261 Si\n0.195294 0.815746 0.662739 Si\n0.804706 0.184254 0.662739 Si\n0.695294 0.684254 0.337261 Si\n0.315746 0.304706 0.662739 Si\n0.684254 0.695294 0.662739 Si\n0.195294 0.184254 0.662739 Si\n0.684254 0.304706 0.662739 Si\n0.315746 0.695294 0.662739 Si\n0.304706 0.684254 0.337261 Si\n0.695294 0.315746 0.337261 Si\n0.804706 0.815746 0.662739 Si\n0.184254 0.195294 0.337261 Si\n0.815746 0.804706 0.337261 Si\n0.415762 0.203279 0.839452 Si\n0.703279 0.084238 0.839452 Si\n0.296721 0.915762 0.839452 Si\n0.084238 0.703279 0.160548 Si\n0.915762 0.296721 0.160548 Si\n0.584238 0.796721 0.839452 Si\n0.203279 0.415762 0.160548 Si\n0.796721 0.584238 0.160548 Si\n0.084238 0.296721 0.160548 Si\n0.796721 0.415762 0.160548 Si\n0.203279 0.584238 0.160548 Si\n0.415762 0.796721 0.839452 Si\n0.584238 0.203279 0.839452 Si\n0.915762 0.703279 0.160548 Si\n0.296721 0.084238 0.839452 Si\n0.703279 0.915762 0.839452 Si\n0.584106 0.314600 0.087283 Si\n0.814600 0.915894 0.087283 Si\n0.185400 0.084106 0.087283 Si\n0.915894 0.814600 0.912717 Si\n0.084106 0.185400 0.912717 Si\n0.415894 0.685400 0.087283 Si\n0.314600 0.584106 0.912717 Si\n0.685400 0.415894 0.912717 Si\n0.915894 0.185400 0.912717 Si\n0.685400 0.584106 0.912717 Si\n0.314600 0.415894 0.912717 Si\n0.584106 0.685400 0.087283 Si\n0.415894 0.314600 0.087283 Si\n0.084106 0.814600 0.912717 Si\n0.185400 0.915894 0.087283 Si\n0.814600 0.084106 0.087283 Si\n0.382326 0.382326 0.000000 O\n0.882326 0.117674 0.000000 O\n0.117674 0.882326 0.000000 O\n0.617674 0.617674 0.000000 O\n0.117674 0.117674 0.000000 O\n0.617674 0.382326 0.000000 O\n0.382326 0.617674 0.000000 O\n0.882326 0.882326 0.000000 O\n0.500000 0.330846 0.116980 O\n0.830846 0.000000 0.116980 O\n0.169154 0.000000 0.116980 O\n0.000000 0.830846 0.883020 O\n0.000000 0.169154 0.883020 O\n0.500000 0.669154 0.116980 O\n0.330846 0.500000 0.883020 O\n0.669154 0.500000 0.883020 O\n0.627065 0.127065 0.838670 O\n0.627065 0.872935 0.838670 O\n0.372935 0.127065 0.838670 O\n0.872935 0.627065 0.161330 O\n0.127065 0.372935 0.161330 O\n0.372935 0.872935 0.838670 O\n0.127065 0.627065 0.161330 O\n0.872935 0.372935 0.161330 O\n0.593591 0.240350 0.996171 O\n0.740350 0.906409 0.996171 O\n0.259650 0.093591 0.996171 O\n0.906409 0.740350 0.003829 O\n0.093591 0.259650 0.003829 O\n0.406409 0.759650 0.996171 O\n0.240350 0.593591 0.003829 O\n0.759650 0.406409 0.003829 O\n0.906409 0.259650 0.003829 O\n0.759650 0.593591 0.003829 O\n0.240350 0.406409 0.003829 O\n0.593591 0.759650 0.996171 O\n0.406409 0.240350 0.996171 O\n0.093591 0.740350 0.003829 O\n0.259650 0.906409 0.996171 O\n0.740350 0.093591 0.996171 O\n0.500000 0.187849 0.805282 O\n0.687849 0.000000 0.805282 O\n0.312151 0.000000 0.805282 O\n0.000000 0.687849 0.194718 O\n0.000000 0.312151 0.194718 O\n0.500000 0.812151 0.805282 O\n0.187849 0.500000 0.194718 O\n0.812151 0.500000 0.194718 O\n0.169634 0.169634 0.500000 O\n0.669634 0.330366 0.500000 O\n0.330366 0.669634 0.500000 O\n0.830366 0.830366 0.500000 O\n0.330366 0.330366 0.500000 O\n0.830366 0.169634 0.500000 O\n0.169634 0.830366 0.500000 O\n0.669634 0.669634 0.500000 O\n0.115996 0.243224 0.283380 O\n0.743224 0.384004 0.283380 O\n0.256776 0.615996 0.283380 O\n0.384004 0.743224 0.716620 O\n0.615996 0.256776 0.716620 O\n0.884004 0.756776 0.283380 O\n0.243224 0.115996 0.716620 O\n0.756776 0.884004 0.716620 O\n0.384004 0.256776 0.716620 O\n0.756776 0.115996 0.716620 O\n0.243224 0.884004 0.716620 O\n0.115996 0.756776 0.283380 O\n0.884004 0.243224 0.283380 O\n0.615996 0.743224 0.716620 O\n0.256776 0.384004 0.283380 O\n0.743224 0.615996 0.283380 O\n0.194498 0.124432 0.239107 O\n0.624432 0.305502 0.239107 O\n0.375568 0.694498 0.239107 O\n0.305502 0.624432 0.760893 O\n0.694498 0.375568 0.760893 O\n0.805502 0.875568 0.239107 O\n0.124432 0.194498 0.760893 O\n0.875568 0.805502 0.760893 O\n0.305502 0.375568 0.760893 O\n0.875568 0.194498 0.760893 O\n0.124432 0.805502 0.760893 O\n0.194498 0.875568 0.239107 O\n0.805502 0.124432 0.239107 O\n0.694498 0.624432 0.760893 O\n0.375568 0.305502 0.239107 O\n0.624432 0.694498 0.239107 O\n0.258129 0.241871 0.328412 O\n0.741871 0.241871 0.328412 O\n0.258129 0.758129 0.328412 O\n0.241871 0.741871 0.671588 O\n0.758129 0.258129 0.671588 O\n0.741871 0.758129 0.328412 O\n0.241871 0.258129 0.671588 O\n0.758129 0.741871 0.671588 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.4768376489342254,
"density_atomic": 0.044406230269585484,
"volume": 3242.788210703574,
"volume_molar": 13.561477124809347,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1203.88355409,
"energy_per_atom": -8.360302458958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.93155409,
"band_gap": 5.6478,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.238000Z",
"spacegroup": 129
},
{
"id": "mp-757563",
"created_at": "2022-09-04T14:48:30.915725Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.997003 -8.655064 0.000000\n4.997003 8.655064 0.000000\n0.000000 0.000000 22.713206\nLi Co P O\n24 24 24 96\ndirect\n0.007742 0.947722 0.418730 Li\n0.062131 0.561701 0.916984 Li\n0.061252 0.515475 0.256377 Li\n0.024427 0.480806 0.587190 Li\n0.456379 0.975573 0.920524 Li\n0.454224 0.938748 0.589711 Li\n0.052278 0.060019 0.085396 Li\n0.499570 0.937869 0.250317 Li\n0.060019 0.007742 0.252063 Li\n0.438299 0.500430 0.583650 Li\n0.484525 0.545776 0.923044 Li\n0.519194 0.543621 0.253857 Li\n0.480806 0.456379 0.753857 Li\n0.515475 0.454224 0.423044 Li\n0.561701 0.499570 0.083650 Li\n0.939981 0.992258 0.752063 Li\n0.500430 0.062131 0.750317 Li\n0.947722 0.939981 0.585396 Li\n0.545776 0.061252 0.089711 Li\n0.543621 0.024427 0.420524 Li\n0.975573 0.519194 0.087190 Li\n0.938748 0.484525 0.756377 Li\n0.937869 0.438299 0.416984 Li\n0.992258 0.052278 0.918730 Li\n0.146937 0.834324 0.679483 Co\n0.189385 0.884968 0.010692 Co\n0.176723 0.789331 0.375952 Co\n0.115032 0.304417 0.677358 Co\n0.329734 0.673305 0.820013 Co\n0.326695 0.656429 0.486680 Co\n0.343571 0.670266 0.153347 Co\n0.165676 0.312613 0.346150 Co\n0.210669 0.387392 0.042618 Co\n0.612608 0.823277 0.709285 Co\n0.304417 0.189385 0.844025 Co\n0.312613 0.146937 0.512816 Co\n0.687387 0.853063 0.012816 Co\n0.695583 0.810615 0.344025 Co\n0.387392 0.176723 0.209285 Co\n0.789331 0.612608 0.542618 Co\n0.834324 0.687387 0.846150 Co\n0.656429 0.329734 0.653347 Co\n0.673305 0.343571 0.986680 Co\n0.670266 0.326695 0.320013 Co\n0.884968 0.695583 0.177358 Co\n0.823277 0.210669 0.875952 Co\n0.810615 0.115032 0.510692 Co\n0.853063 0.165676 0.179483 Co\n0.171931 0.856274 0.813047 P\n0.131956 0.778922 0.509032 P\n0.217977 0.881357 0.146335 P\n0.118643 0.336620 0.813002 P\n0.328208 0.687397 0.009593 P\n0.143726 0.315657 0.479714 P\n0.312603 0.640811 0.676260 P\n0.359189 0.671792 0.342927 P\n0.221078 0.353034 0.175699 P\n0.646966 0.868044 0.842366 P\n0.336620 0.217977 0.979669 P\n0.315657 0.171931 0.646380 P\n0.684343 0.828069 0.146380 P\n0.663380 0.782023 0.479669 P\n0.353034 0.131956 0.342366 P\n0.778922 0.646966 0.675699 P\n0.640811 0.328208 0.842927 P\n0.687397 0.359189 0.176260 P\n0.856274 0.684343 0.979714 P\n0.671792 0.312603 0.509593 P\n0.881357 0.663380 0.313002 P\n0.782023 0.118643 0.646335 P\n0.868044 0.221078 0.009032 P\n0.828069 0.143726 0.313047 P\n0.015524 0.707311 0.798514 O\n0.134372 0.973975 0.842769 O\n0.012392 0.678726 0.556975 O\n0.132996 0.933794 0.498352 O\n0.180528 0.990300 0.183037 O\n0.066208 0.728052 0.131939 O\n0.084258 0.680075 0.451584 O\n0.260565 0.923337 0.754138 O\n0.293504 0.961077 0.087111 O\n0.157364 0.640281 0.674313 O\n0.206175 0.709675 0.975629 O\n0.277045 0.823874 0.854125 O\n0.208748 0.656572 0.316658 O\n0.295199 0.812814 0.528361 O\n0.038923 0.332427 0.753777 O\n0.334759 0.852865 0.181663 O\n0.147135 0.481894 0.848330 O\n0.009700 0.190228 0.849704 O\n0.076663 0.337229 0.420805 O\n0.026025 0.160397 0.509435 O\n0.261929 0.630663 0.072644 O\n0.066206 0.199202 0.165018 O\n0.176126 0.453171 0.520792 O\n0.187186 0.482385 0.195028 O\n0.368734 0.738071 0.405978 O\n0.290325 0.496501 0.642295 O\n0.369337 0.631266 0.739311 O\n0.343428 0.552176 0.983324 O\n0.447824 0.791252 0.649991 O\n0.482916 0.842636 0.007646 O\n0.359719 0.517084 0.340980 O\n0.160397 0.134372 0.676102 O\n0.190228 0.180528 0.016371 O\n0.271948 0.338156 0.798606 O\n0.319925 0.404183 0.118251 O\n0.503499 0.793825 0.308962 O\n0.199202 0.132996 0.331685 O\n0.292689 0.308213 0.465181 O\n0.321274 0.333666 0.223642 O\n0.517615 0.704801 0.861694 O\n0.595817 0.915742 0.784917 O\n0.546829 0.722955 0.187459 O\n0.332427 0.293504 0.920444 O\n0.666334 0.987608 0.890308 O\n0.518106 0.665241 0.514997 O\n0.337229 0.260565 0.587471 O\n0.661844 0.933792 0.465272 O\n0.691787 0.984476 0.131847 O\n0.308213 0.015524 0.631847 O\n0.338156 0.066208 0.965272 O\n0.662771 0.739435 0.087471 O\n0.481894 0.334759 0.014997 O\n0.333666 0.012392 0.390308 O\n0.667573 0.706496 0.420444 O\n0.453171 0.277045 0.687459 O\n0.404183 0.084258 0.284917 O\n0.482385 0.295199 0.361694 O\n0.678726 0.666334 0.723642 O\n0.707311 0.691787 0.965181 O\n0.800798 0.867004 0.831685 O\n0.496501 0.206175 0.808962 O\n0.680075 0.595817 0.618251 O\n0.728052 0.661844 0.298606 O\n0.809772 0.819472 0.516371 O\n0.839603 0.865628 0.176102 O\n0.640281 0.482916 0.840980 O\n0.517084 0.157364 0.507646 O\n0.552176 0.208748 0.149991 O\n0.656572 0.447824 0.483324 O\n0.630663 0.368734 0.239311 O\n0.709675 0.503499 0.142295 O\n0.631266 0.261929 0.905978 O\n0.812814 0.517615 0.695028 O\n0.823874 0.546829 0.020792 O\n0.933794 0.800798 0.665018 O\n0.738071 0.369337 0.572644 O\n0.973975 0.839603 0.009435 O\n0.923337 0.662771 0.920805 O\n0.990300 0.809772 0.349704 O\n0.852865 0.518106 0.348330 O\n0.665241 0.147135 0.681663 O\n0.961077 0.667573 0.253777 O\n0.704801 0.187186 0.028361 O\n0.791252 0.343428 0.816658 O\n0.722955 0.176126 0.354125 O\n0.793825 0.290325 0.475629 O\n0.842636 0.359719 0.174313 O\n0.706496 0.038923 0.587111 O\n0.739435 0.076663 0.254138 O\n0.915742 0.319925 0.951584 O\n0.933792 0.271948 0.631939 O\n0.819472 0.009700 0.683037 O\n0.867004 0.066206 0.998352 O\n0.987608 0.321274 0.056975 O\n0.865628 0.026025 0.342769 O\n0.984476 0.292689 0.298514 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.2627295695369845,
"density_atomic": 0.08551079664232972,
"volume": 1964.6641897478983,
"volume_molar": 7.042550176662615,
"formula_full": "Li24 Co24 P24 O96",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1203.82158164,
"energy_per_atom": -7.165604652619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.55758164,
"band_gap": 2.9125,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0558293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.278000Z",
"spacegroup": 170
},
{
"id": "mp-1247647",
"created_at": "2022-09-04T14:45:54.383857Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O88\n1.0\n10.922030 -0.027744 -0.104645\n-0.038092 15.774318 0.003729\n-0.102557 0.001830 10.888556\nSr Ca Ti Mn O\n4 28 8 24 88\ndirect\n0.988400 0.116928 0.512058 Sr\n0.501754 0.390906 0.001790 Sr\n0.243312 0.392988 0.247518 Sr\n0.223665 0.119927 0.226380 Sr\n0.980228 0.114722 0.012966 Ca\n0.011064 0.625894 0.495720 Ca\n0.012734 0.626723 0.996548 Ca\n0.546039 0.123877 0.483962 Ca\n0.545873 0.119509 0.983836 Ca\n0.523403 0.624851 0.499918 Ca\n0.523205 0.624828 0.001344 Ca\n0.497836 0.394452 0.504358 Ca\n0.498984 0.852764 0.997507 Ca\n0.497584 0.854122 0.498168 Ca\n0.965193 0.394381 0.000291 Ca\n0.961997 0.393136 0.498612 Ca\n0.966310 0.863213 0.007724 Ca\n0.965976 0.863820 0.509317 Ca\n0.236092 0.397683 0.736223 Ca\n0.231270 0.855642 0.259968 Ca\n0.231443 0.858387 0.758163 Ca\n0.736282 0.398906 0.256647 Ca\n0.730591 0.392621 0.751870 Ca\n0.727556 0.859221 0.247602 Ca\n0.728961 0.858949 0.747618 Ca\n0.223583 0.113854 0.736641 Ca\n0.269086 0.628309 0.258913 Ca\n0.270387 0.628716 0.759145 Ca\n0.770376 0.118079 0.247976 Ca\n0.776527 0.119862 0.754837 Ca\n0.768121 0.625138 0.253823 Ca\n0.769544 0.625302 0.756998 Ca\n0.988283 0.985265 0.260961 Ti\n0.988998 0.986532 0.761041 Ti\n0.233744 0.986447 0.007698 Ti\n0.232753 0.990973 0.513630 Ti\n0.264383 0.235043 0.932872 Ti\n0.271102 0.232840 0.450639 Ti\n0.974578 0.258681 0.271131 Ti\n0.986556 0.258777 0.774919 Ti\n0.003133 0.505417 0.246866 Mn\n0.002521 0.503817 0.748028 Mn\n0.502936 0.988788 0.229557 Mn\n0.505775 0.988275 0.735098 Mn\n0.498787 0.507405 0.252384 Mn\n0.496749 0.507307 0.750683 Mn\n0.249941 0.512073 0.000286 Mn\n0.248255 0.513235 0.504062 Mn\n0.745588 0.993560 0.993776 Mn\n0.739992 0.995077 0.492900 Mn\n0.750584 0.505756 0.001174 Mn\n0.749017 0.506446 0.504842 Mn\n0.250234 0.747673 0.007904 Mn\n0.249010 0.749402 0.507404 Mn\n0.748088 0.251643 0.005687 Mn\n0.744538 0.252594 0.507014 Mn\n0.751453 0.745328 0.000889 Mn\n0.750181 0.746156 0.500407 Mn\n0.000663 0.746680 0.250813 Mn\n0.001778 0.745950 0.750642 Mn\n0.522435 0.258446 0.254012 Mn\n0.515490 0.256476 0.752206 Mn\n0.498644 0.745455 0.254037 Mn\n0.498931 0.745493 0.753512 Mn\n0.107764 0.778282 0.110162 O\n0.110278 0.778501 0.607171 O\n0.586415 0.246833 0.087490 O\n0.584759 0.256200 0.584881 O\n0.609849 0.761812 0.112962 O\n0.611777 0.761224 0.610991 O\n0.397502 0.191013 0.354641 O\n0.396483 0.182076 0.854590 O\n0.395880 0.729597 0.401333 O\n0.393083 0.728699 0.904616 O\n0.905291 0.247924 0.419991 O\n0.918536 0.245128 0.925990 O\n0.897527 0.730794 0.393178 O\n0.894174 0.730972 0.896253 O\n0.156905 0.250540 0.328232 O\n0.173475 0.255922 0.790226 O\n0.149413 0.735804 0.354321 O\n0.148671 0.735125 0.855483 O\n0.661292 0.223085 0.356096 O\n0.664073 0.226884 0.853099 O\n0.644450 0.726790 0.357024 O\n0.644503 0.726773 0.859818 O\n0.355850 0.769650 0.149345 O\n0.355653 0.770705 0.646756 O\n0.843117 0.272068 0.161607 O\n0.859621 0.270497 0.660708 O\n0.859281 0.771308 0.144821 O\n0.860754 0.770341 0.643715 O\n0.361779 0.492423 0.137288 O\n0.355170 0.492265 0.642687 O\n0.364693 0.027565 0.108956 O\n0.354265 0.016619 0.637156 O\n0.862971 0.483941 0.141305 O\n0.859260 0.479814 0.643416 O\n0.858304 0.977210 0.143759 O\n0.857759 0.981687 0.646609 O\n0.146236 0.015235 0.364511 O\n0.158902 0.008808 0.857747 O\n0.145818 0.519744 0.354358 O\n0.151750 0.516683 0.848869 O\n0.631287 0.029986 0.346932 O\n0.640070 0.025788 0.847770 O\n0.641808 0.523950 0.363063 O\n0.641722 0.520651 0.857587 O\n0.388898 0.516207 0.399409 O\n0.393351 0.521061 0.894398 O\n0.884880 0.011634 0.389293 O\n0.893611 0.011074 0.896254 O\n0.889257 0.515819 0.394484 O\n0.897888 0.518599 0.889911 O\n0.111681 0.478703 0.098202 O\n0.108146 0.475011 0.600892 O\n0.108433 0.981197 0.115132 O\n0.104775 0.977839 0.613612 O\n0.616666 0.494427 0.120209 O\n0.608697 0.489592 0.614275 O\n0.602369 0.982728 0.082212 O\n0.595388 0.985655 0.580867 O\n0.007834 0.375238 0.278097 O\n0.012634 0.376958 0.787596 O\n0.007951 0.873857 0.295225 O\n0.007769 0.875052 0.794868 O\n0.500337 0.381960 0.279244 O\n0.493839 0.381084 0.771451 O\n0.504270 0.868513 0.283578 O\n0.505794 0.867637 0.784580 O\n0.484187 0.627098 0.215483 O\n0.486043 0.626483 0.712853 O\n0.991003 0.135897 0.226827 O\n0.001933 0.131981 0.740370 O\n0.993011 0.628796 0.212392 O\n0.993706 0.622566 0.711440 O\n0.186437 0.151939 0.013882 O\n0.217874 0.140503 0.534431 O\n0.228663 0.633203 0.043477 O\n0.228698 0.633755 0.543051 O\n0.758501 0.120096 0.032707 O\n0.752562 0.127726 0.540656 O\n0.750036 0.626341 0.037968 O\n0.750233 0.625110 0.541321 O\n0.300222 0.330642 0.529584 O\n0.290660 0.327866 0.022714 O\n0.279804 0.884871 0.469418 O\n0.277924 0.878929 0.973875 O\n0.743035 0.378437 0.472845 O\n0.746980 0.380450 0.970241 O\n0.748048 0.869422 0.463755 O\n0.749766 0.870129 0.961644 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.056276214046261,
"density_atomic": 0.08103286852201667,
"volume": 1875.7820471171092,
"volume_molar": 7.431726001855385,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O88",
"formula_reduced": "SrCa7Ti2Mn6O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1203.6212502,
"energy_per_atom": -7.918560856578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1103.1332502,
"band_gap": 0.0731999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.0003902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.279000Z",
"spacegroup": 1
},
{
"id": "mp-32895",
"created_at": "2022-09-04T14:47:24.196245Z",
"structure_string": "Si48 O96\n1.0\n0.000000 12.281674 12.281674\n12.281674 0.000000 12.281674\n12.281674 12.281674 0.000000\nSi O\n48 96\ndirect\n0.464524 0.107415 0.643939 Si\n0.464524 0.284122 0.643939 Si\n0.284122 0.464524 0.643939 Si\n0.284122 0.107415 0.643939 Si\n0.107415 0.464524 0.643939 Si\n0.107415 0.284122 0.643939 Si\n0.464524 0.284122 0.107415 Si\n0.464524 0.643939 0.107415 Si\n0.464524 0.107415 0.284122 Si\n0.464524 0.643939 0.284122 Si\n0.284122 0.643939 0.107415 Si\n0.284122 0.464524 0.107415 Si\n0.107415 0.643939 0.284122 Si\n0.107415 0.464524 0.284122 Si\n0.356061 0.892585 0.535476 Si\n0.356061 0.715878 0.535476 Si\n0.284122 0.107415 0.464524 Si\n0.284122 0.643939 0.464524 Si\n0.107415 0.643939 0.464524 Si\n0.107415 0.284122 0.464524 Si\n0.356061 0.535476 0.715878 Si\n0.356061 0.892585 0.715878 Si\n0.643939 0.464524 0.107415 Si\n0.643939 0.284122 0.107415 Si\n0.356061 0.535476 0.892585 Si\n0.356061 0.715878 0.892585 Si\n0.643939 0.107415 0.284122 Si\n0.643939 0.464524 0.284122 Si\n0.892585 0.715878 0.535476 Si\n0.892585 0.356061 0.535476 Si\n0.715878 0.356061 0.535476 Si\n0.715878 0.892585 0.535476 Si\n0.643939 0.284122 0.464524 Si\n0.643939 0.107415 0.464524 Si\n0.892585 0.356061 0.715878 Si\n0.892585 0.535476 0.715878 Si\n0.715878 0.356061 0.892585 Si\n0.715878 0.535476 0.892585 Si\n0.535476 0.356061 0.715878 Si\n0.535476 0.892585 0.715878 Si\n0.535476 0.356061 0.892585 Si\n0.535476 0.715878 0.892585 Si\n0.892585 0.715878 0.356061 Si\n0.892585 0.535476 0.356061 Si\n0.715878 0.892585 0.356061 Si\n0.715878 0.535476 0.356061 Si\n0.535476 0.892585 0.356061 Si\n0.535476 0.715878 0.356061 Si\n0.352436 0.640958 0.865648 O\n0.000000 0.286443 0.500000 O\n0.134352 0.359042 0.647564 O\n0.000000 0.500000 0.713557 O\n0.500000 0.286443 0.713557 O\n0.286443 0.713557 0.500000 O\n0.640958 0.352436 0.865648 O\n0.640958 0.640958 0.865648 O\n0.464566 0.464566 0.883235 O\n0.464566 0.687632 0.883235 O\n0.286443 0.000000 0.713557 O\n0.500000 0.713557 0.000000 O\n0.286443 0.500000 0.000000 O\n0.464566 0.464566 0.687632 O\n0.312368 0.535434 0.535434 O\n0.312368 0.116765 0.535434 O\n0.464566 0.883235 0.687632 O\n0.134352 0.647564 0.359042 O\n0.134352 0.359042 0.359042 O\n0.000000 0.713557 0.286443 O\n0.352436 0.640958 0.640958 O\n0.359042 0.134352 0.647564 O\n0.359042 0.359042 0.647564 O\n0.352436 0.865648 0.640958 O\n0.116765 0.312368 0.535434 O\n0.116765 0.535434 0.535434 O\n0.286443 0.500000 0.713557 O\n0.821472 0.821472 0.536561 O\n0.821472 0.320496 0.536561 O\n0.500000 0.000000 0.286443 O\n0.713557 0.000000 0.500000 O\n0.687632 0.464566 0.883235 O\n0.320496 0.821472 0.536561 O\n0.713557 0.286443 0.000000 O\n0.821472 0.821472 0.320496 O\n0.679504 0.178528 0.178528 O\n0.679504 0.463439 0.178528 O\n0.821472 0.536561 0.320496 O\n0.286443 0.713557 0.000000 O\n0.463439 0.679504 0.178528 O\n0.463439 0.178528 0.178528 O\n0.679504 0.178528 0.463439 O\n0.312368 0.535434 0.116765 O\n0.535434 0.312368 0.535434 O\n0.535434 0.116765 0.535434 O\n0.640958 0.352436 0.640958 O\n0.178528 0.679504 0.178528 O\n0.178528 0.463439 0.178528 O\n0.640958 0.865648 0.640958 O\n0.359042 0.134352 0.359042 O\n0.821472 0.320496 0.821472 O\n0.821472 0.536561 0.821472 O\n0.464566 0.883235 0.464566 O\n0.359042 0.647564 0.359042 O\n0.464566 0.687632 0.464566 O\n0.116765 0.535434 0.312368 O\n0.286443 0.000000 0.500000 O\n0.500000 0.000000 0.713557 O\n0.463439 0.178528 0.679504 O\n0.178528 0.679504 0.463439 O\n0.178528 0.178528 0.463439 O\n0.178528 0.463439 0.679504 O\n0.320496 0.821472 0.821472 O\n0.320496 0.536561 0.821472 O\n0.178528 0.178528 0.679504 O\n0.713557 0.500000 0.286443 O\n0.000000 0.286443 0.713557 O\n0.536561 0.821472 0.320496 O\n0.883235 0.464566 0.687632 O\n0.536561 0.821472 0.821472 O\n0.536561 0.320496 0.821472 O\n0.713557 0.500000 0.000000 O\n0.500000 0.286443 0.000000 O\n0.713557 0.000000 0.286443 O\n0.535434 0.312368 0.116765 O\n0.535434 0.535434 0.116765 O\n0.640958 0.640958 0.352436 O\n0.640958 0.865648 0.352436 O\n0.647564 0.134352 0.359042 O\n0.647564 0.359042 0.359042 O\n0.359042 0.359042 0.134352 O\n0.359042 0.647564 0.134352 O\n0.687632 0.464566 0.464566 O\n0.535434 0.116765 0.312368 O\n0.687632 0.883235 0.464566 O\n0.535434 0.535434 0.312368 O\n0.713557 0.286443 0.500000 O\n0.500000 0.713557 0.286443 O\n0.000000 0.500000 0.286443 O\n0.000000 0.713557 0.500000 O\n0.883235 0.687632 0.464566 O\n0.883235 0.464566 0.464566 O\n0.865648 0.352436 0.640958 O\n0.865648 0.640958 0.640958 O\n0.647564 0.359042 0.134352 O\n0.865648 0.640958 0.352436 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.2925538592205346,
"density_atomic": 0.03886510094715548,
"volume": 3705.123529610678,
"volume_molar": 15.494982936460787,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1203.55078594,
"energy_per_atom": -8.357991569027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.59878594,
"band_gap": 5.8529,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0080945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.736000Z",
"spacegroup": 227
},
{
"id": "mp-1198065",
"created_at": "2022-09-04T14:43:58.006775Z",
"structure_string": "Ba24 Mg24 B24 O72 F24\n1.0\n15.431967 8.898542 0.000000\n-15.431967 8.898542 0.000000\n0.000000 0.001870 8.247719\nBa Mg B O F\n24 24 24 72 24\ndirect\n0.098502 0.288598 0.796634 Ba\n0.288598 0.098502 0.296634 Ba\n0.911680 0.915272 0.783733 Ba\n0.915272 0.911680 0.283733 Ba\n0.114036 0.298659 0.293480 Ba\n0.298659 0.114036 0.793480 Ba\n0.786497 0.094890 0.822636 Ba\n0.094890 0.786497 0.322636 Ba\n0.595662 0.787881 0.808467 Ba\n0.787881 0.595662 0.308467 Ba\n0.290413 0.600362 0.825656 Ba\n0.600362 0.290413 0.325656 Ba\n0.801098 0.116495 0.323656 Ba\n0.116495 0.801098 0.823656 Ba\n0.409430 0.420562 0.794779 Ba\n0.420562 0.409430 0.294779 Ba\n0.418149 0.911844 0.836103 Ba\n0.911844 0.418149 0.336103 Ba\n0.916665 0.409092 0.837221 Ba\n0.409092 0.916665 0.337221 Ba\n0.802541 0.614850 0.810754 Ba\n0.614850 0.802541 0.310754 Ba\n0.300443 0.612902 0.326990 Ba\n0.612902 0.300443 0.826990 Ba\n0.243920 0.241527 0.532487 Mg\n0.241527 0.243920 0.032487 Mg\n0.959564 0.099926 0.035849 Mg\n0.099926 0.959564 0.535849 Mg\n0.964825 0.106044 0.531608 Mg\n0.106044 0.964825 0.031608 Mg\n0.600511 0.961929 0.582190 Mg\n0.961929 0.600511 0.082190 Mg\n0.101656 0.459960 0.580191 Mg\n0.459960 0.101656 0.080191 Mg\n0.742126 0.243049 0.079672 Mg\n0.243049 0.742126 0.579672 Mg\n0.967018 0.606016 0.589093 Mg\n0.606016 0.967018 0.089093 Mg\n0.743615 0.241867 0.583914 Mg\n0.241867 0.743615 0.083914 Mg\n0.106380 0.464588 0.087522 Mg\n0.464588 0.106380 0.587522 Mg\n0.743599 0.744421 0.055691 Mg\n0.744421 0.743599 0.555691 Mg\n0.461326 0.600726 0.055247 Mg\n0.600726 0.461326 0.555247 Mg\n0.466936 0.606191 0.543799 Mg\n0.606191 0.466936 0.043799 Mg\n0.602251 0.102188 0.579911 B\n0.102188 0.602251 0.079911 B\n0.600980 0.103913 0.080703 B\n0.103913 0.600980 0.580703 B\n0.102286 0.100744 0.535335 B\n0.100744 0.102286 0.035335 B\n0.939005 0.269331 0.567969 B\n0.269331 0.939005 0.067969 B\n0.272265 0.438125 0.553823 B\n0.438125 0.272265 0.053823 B\n0.268193 0.438557 0.050949 B\n0.438557 0.268193 0.550949 B\n0.937168 0.270516 0.069614 B\n0.270516 0.937168 0.569614 B\n0.770005 0.937970 0.553970 B\n0.937970 0.770005 0.053970 B\n0.771293 0.939135 0.067092 B\n0.939135 0.771293 0.567092 B\n0.439755 0.771221 0.566323 B\n0.771221 0.439755 0.066323 B\n0.439467 0.771796 0.075799 B\n0.771796 0.439467 0.575799 B\n0.602206 0.604674 0.055263 B\n0.604674 0.602206 0.555263 B\n0.872191 0.788689 0.024082 O\n0.788689 0.872191 0.524082 O\n0.293878 0.373947 0.525533 O\n0.373947 0.293878 0.025533 O\n0.969790 0.219866 0.495602 O\n0.219866 0.969790 0.995602 O\n0.970153 0.718178 0.619080 O\n0.718178 0.970153 0.119080 O\n0.682267 0.609712 0.041535 O\n0.609712 0.682267 0.541535 O\n0.337152 0.523606 0.579067 O\n0.523606 0.337152 0.079067 O\n0.218702 0.467707 0.127934 O\n0.467707 0.218702 0.627934 O\n0.847062 0.992473 0.983950 O\n0.992473 0.847062 0.483950 O\n0.526776 0.523814 0.052111 O\n0.523814 0.526776 0.552111 O\n0.596978 0.679424 0.070206 O\n0.679424 0.596978 0.570206 O\n0.835502 0.023689 0.560117 O\n0.023689 0.835502 0.060117 O\n0.022206 0.336720 0.051250 O\n0.336720 0.022206 0.551250 O\n0.023595 0.525143 0.584853 O\n0.525143 0.023595 0.084853 O\n0.107820 0.181246 0.527005 O\n0.181246 0.107820 0.027005 O\n0.521355 0.026897 0.579846 O\n0.026897 0.521355 0.079846 O\n0.025471 0.021416 0.034599 O\n0.021416 0.025471 0.534599 O\n0.872028 0.289703 0.103516 O\n0.289703 0.872028 0.603516 O\n0.995347 0.348855 0.636635 O\n0.348855 0.995347 0.136635 O\n0.680790 0.108137 0.090420 O\n0.108137 0.680790 0.590420 O\n0.607611 0.182632 0.590633 O\n0.182632 0.607611 0.090633 O\n0.684360 0.916687 0.578660 O\n0.916687 0.684360 0.078660 O\n0.179341 0.596613 0.569201 O\n0.596613 0.179341 0.069201 O\n0.095303 0.177060 0.043641 O\n0.177060 0.095303 0.543641 O\n0.836834 0.525450 0.562391 O\n0.525450 0.836834 0.062391 O\n0.351192 0.234951 0.526637 O\n0.234951 0.351192 0.026637 O\n0.417548 0.685525 0.063705 O\n0.685525 0.417548 0.563705 O\n0.915741 0.184605 0.052558 O\n0.184605 0.915741 0.552558 O\n0.470185 0.718291 0.509597 O\n0.718291 0.470185 0.009597 O\n0.748447 0.854515 0.099992 O\n0.854515 0.748447 0.599992 O\n0.792103 0.374070 0.598365 O\n0.374070 0.792103 0.098365 O\n0.495799 0.849769 0.638035 O\n0.849769 0.495799 0.138035 O\n0.677021 0.096840 0.570232 O\n0.096840 0.677021 0.070232 O\n0.350038 0.496886 0.993869 O\n0.496886 0.350038 0.493869 O\n0.851282 0.237996 0.573301 O\n0.237996 0.851282 0.073301 O\n0.185863 0.415520 0.559993 O\n0.415520 0.185863 0.059993 O\n0.353320 0.744523 0.553684 O\n0.744523 0.353320 0.053684 O\n0.944768 0.081271 0.282542 F\n0.081271 0.944768 0.782542 F\n0.245555 0.245046 0.280653 F\n0.245046 0.245555 0.780653 F\n0.442661 0.578594 0.297964 F\n0.578594 0.442661 0.797964 F\n0.760045 0.735171 0.306282 F\n0.735171 0.760045 0.806282 F\n0.970648 0.118753 0.781904 F\n0.118753 0.970648 0.281904 F\n0.614166 0.974023 0.837831 F\n0.974023 0.614166 0.337831 F\n0.079555 0.443658 0.334990 F\n0.443658 0.079555 0.834990 F\n0.474839 0.619238 0.796630 F\n0.619238 0.474839 0.296630 F\n0.125040 0.470769 0.835296 F\n0.470769 0.125040 0.335296 F\n0.740873 0.250652 0.332875 F\n0.250652 0.740873 0.832875 F\n0.944824 0.581608 0.837880 F\n0.581608 0.944824 0.337880 F\n0.751114 0.237159 0.832773 F\n0.237159 0.751114 0.332773 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-Mg-O",
"density": 4.212620443290655,
"density_atomic": 0.0741660738798862,
"volume": 2265.186644126264,
"volume_molar": 8.1198052491669,
"formula_full": "Ba24 Mg24 B24 O72 F24",
"formula_reduced": "BaMgBO3F",
"formula_anonymous": "ABCDE3",
"energy": -1202.77647736,
"energy_per_atom": -7.159383793809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1142.22447736,
"band_gap": 4.1903,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.382673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.015000Z",
"spacegroup": 9
},
{
"id": "mp-1204337",
"created_at": "2022-09-04T14:45:20.166172Z",
"structure_string": "Ca8 H96 Cl16 O112\n1.0\n11.155755 0.000000 0.000000\n0.000000 8.085034 0.000000\n0.000000 0.000000 27.262133\nCa H Cl O\n8 96 16 112\ndirect\n0.378006 0.970920 0.792288 Ca\n0.621994 0.029080 0.292288 Ca\n0.121994 0.970920 0.292288 Ca\n0.878006 0.029080 0.792288 Ca\n0.378092 0.522596 0.574972 Ca\n0.621908 0.477404 0.074972 Ca\n0.121908 0.522596 0.074972 Ca\n0.878092 0.477404 0.574972 Ca\n0.221904 0.681508 0.768720 H\n0.778096 0.318492 0.268720 H\n0.278096 0.681508 0.268720 H\n0.721904 0.318492 0.768720 H\n0.140702 0.782435 0.806449 H\n0.859298 0.217565 0.306449 H\n0.359298 0.782435 0.306449 H\n0.640702 0.217565 0.806449 H\n0.166805 0.203939 0.800866 H\n0.833195 0.796061 0.300866 H\n0.333195 0.203939 0.300866 H\n0.666805 0.796061 0.800866 H\n0.260484 0.293509 0.765659 H\n0.739516 0.706491 0.265659 H\n0.239516 0.293509 0.265659 H\n0.760484 0.706491 0.765659 H\n0.485378 0.424324 0.473084 H\n0.514622 0.575676 0.973084 H\n0.014622 0.424324 0.973084 H\n0.985378 0.575676 0.473084 H\n0.477009 0.617172 0.471642 H\n0.522991 0.382828 0.971642 H\n0.022991 0.617172 0.971642 H\n0.977009 0.382828 0.471642 H\n0.606203 0.732936 0.560460 H\n0.393797 0.267064 0.060460 H\n0.893797 0.732936 0.060460 H\n0.106203 0.267064 0.560460 H\n0.520416 0.825676 0.598341 H\n0.479584 0.174324 0.098341 H\n0.979584 0.825676 0.098341 H\n0.020416 0.174324 0.598341 H\n0.263565 0.435695 0.669452 H\n0.736435 0.564305 0.169452 H\n0.236435 0.435695 0.169452 H\n0.763565 0.564305 0.669452 H\n0.174883 0.361133 0.629865 H\n0.825117 0.638867 0.129865 H\n0.325117 0.361133 0.129865 H\n0.674883 0.638867 0.629865 H\n0.485849 0.061117 0.696780 H\n0.514151 0.938883 0.196780 H\n0.014151 0.061117 0.196780 H\n0.985849 0.938883 0.696780 H\n0.581073 0.122588 0.735599 H\n0.418927 0.877412 0.235599 H\n0.918927 0.122588 0.235599 H\n0.081073 0.877412 0.735599 H\n0.517506 0.172280 0.873386 H\n0.482494 0.827720 0.373386 H\n0.982494 0.172280 0.373386 H\n0.017506 0.827720 0.873386 H\n0.462054 0.296004 0.835879 H\n0.537946 0.703996 0.335879 H\n0.037946 0.296004 0.335879 H\n0.962054 0.703996 0.835879 H\n0.285397 0.080521 0.895047 H\n0.714603 0.919479 0.395047 H\n0.214603 0.080521 0.395047 H\n0.785397 0.919479 0.895047 H\n0.287137 0.887118 0.898065 H\n0.712863 0.112882 0.398065 H\n0.212863 0.887118 0.398065 H\n0.787137 0.112882 0.898065 H\n0.535687 0.818669 0.872611 H\n0.464313 0.181331 0.372611 H\n0.964313 0.818669 0.372611 H\n0.035687 0.181331 0.872611 H\n0.507011 0.678402 0.835041 H\n0.492989 0.321598 0.335041 H\n0.992989 0.678402 0.335041 H\n0.007011 0.321598 0.835041 H\n0.218369 0.668908 0.495161 H\n0.781631 0.331092 0.995161 H\n0.281631 0.668908 0.995161 H\n0.718369 0.331092 0.495161 H\n0.259583 0.813659 0.528712 H\n0.740417 0.186341 0.028712 H\n0.240417 0.813659 0.028712 H\n0.759583 0.186341 0.528712 H\n0.236157 0.330740 0.493536 H\n0.763843 0.669260 0.993536 H\n0.263843 0.330740 0.993536 H\n0.736157 0.669260 0.493536 H\n0.294705 0.203868 0.528932 H\n0.705295 0.796132 0.028932 H\n0.205295 0.203868 0.028932 H\n0.794705 0.796132 0.528932 H\n0.585863 0.280194 0.568093 H\n0.414137 0.719806 0.068093 H\n0.914137 0.280194 0.068093 H\n0.085863 0.719806 0.568093 H\n0.484113 0.190411 0.599067 H\n0.515887 0.809589 0.099067 H\n0.015887 0.190411 0.099067 H\n0.984113 0.809589 0.599067 H\n0.278737 0.497986 0.897385 Cl\n0.721263 0.502014 0.397385 Cl\n0.221263 0.497986 0.397385 Cl\n0.778737 0.502014 0.897385 Cl\n0.300584 0.932560 0.638135 Cl\n0.699416 0.067440 0.138135 Cl\n0.199416 0.932560 0.138135 Cl\n0.800584 0.067440 0.638135 Cl\n0.449086 0.564106 0.729792 Cl\n0.550914 0.435894 0.229792 Cl\n0.050914 0.564106 0.229792 Cl\n0.949086 0.435894 0.729792 Cl\n0.528174 0.000461 0.970620 Cl\n0.471826 0.999539 0.470620 Cl\n0.971826 0.000461 0.470620 Cl\n0.028174 0.999539 0.970620 Cl\n0.208910 0.791077 0.783149 O\n0.791090 0.208923 0.283149 O\n0.291090 0.791077 0.283149 O\n0.708910 0.208923 0.783149 O\n0.243503 0.190859 0.783281 O\n0.756497 0.809141 0.283281 O\n0.256497 0.190859 0.283281 O\n0.743503 0.809141 0.783281 O\n0.475147 0.521760 0.493778 O\n0.524853 0.478240 0.993778 O\n0.024853 0.521760 0.993778 O\n0.975147 0.478240 0.493778 O\n0.540225 0.717164 0.584270 O\n0.459775 0.282836 0.084270 O\n0.959775 0.717164 0.084270 O\n0.040225 0.282836 0.584270 O\n0.258061 0.395585 0.635575 O\n0.741939 0.604415 0.135575 O\n0.241939 0.395585 0.135575 O\n0.758061 0.604415 0.635575 O\n0.495823 0.097319 0.730886 O\n0.504177 0.902681 0.230886 O\n0.004177 0.097319 0.230886 O\n0.995823 0.902681 0.730886 O\n0.501317 0.187436 0.838089 O\n0.498683 0.812564 0.338089 O\n0.998683 0.187436 0.338089 O\n0.001317 0.812564 0.838089 O\n0.289728 0.980237 0.875162 O\n0.710272 0.019763 0.375162 O\n0.210272 0.980237 0.375162 O\n0.789728 0.019763 0.875162 O\n0.426685 0.993155 0.633160 O\n0.573315 0.006845 0.133160 O\n0.073315 0.993155 0.133160 O\n0.926685 0.006845 0.633160 O\n0.227270 0.004853 0.599806 O\n0.772730 0.995147 0.099806 O\n0.272730 0.004853 0.099806 O\n0.727270 0.995147 0.599806 O\n0.323581 0.502694 0.733514 O\n0.676419 0.497306 0.233514 O\n0.176419 0.502694 0.233514 O\n0.823581 0.497306 0.733514 O\n0.520995 0.492352 0.768884 O\n0.479005 0.507648 0.268884 O\n0.979005 0.492352 0.268884 O\n0.020995 0.507648 0.768884 O\n0.358252 0.495103 0.854853 O\n0.641748 0.504897 0.354853 O\n0.141748 0.495103 0.354853 O\n0.858252 0.504897 0.854853 O\n0.523947 0.797224 0.837327 O\n0.476053 0.202776 0.337327 O\n0.976053 0.797224 0.337327 O\n0.023947 0.202776 0.837327 O\n0.256206 0.976635 0.686218 O\n0.743794 0.023365 0.186218 O\n0.243794 0.976635 0.186218 O\n0.756206 0.023365 0.686218 O\n0.610848 0.999787 0.012362 O\n0.389152 0.000213 0.512362 O\n0.889152 0.999787 0.512362 O\n0.110848 0.000213 0.012362 O\n0.297781 0.346146 0.926253 O\n0.702219 0.653854 0.426253 O\n0.202219 0.346146 0.426253 O\n0.797781 0.653854 0.926253 O\n0.310385 0.642225 0.928148 O\n0.689615 0.357775 0.428148 O\n0.189615 0.642225 0.428148 O\n0.810385 0.357775 0.928148 O\n0.552541 0.148875 0.940659 O\n0.447459 0.851125 0.440659 O\n0.947459 0.148875 0.440659 O\n0.052541 0.851125 0.940659 O\n0.550050 0.852038 0.940821 O\n0.449950 0.147962 0.440821 O\n0.949950 0.852038 0.440821 O\n0.050050 0.147962 0.940821 O\n0.497391 0.521539 0.682239 O\n0.502609 0.478461 0.182239 O\n0.002609 0.521539 0.182239 O\n0.997391 0.478461 0.682239 O\n0.302100 0.752297 0.632585 O\n0.697900 0.247703 0.132585 O\n0.197900 0.752297 0.132585 O\n0.802100 0.247703 0.632585 O\n0.447275 0.744418 0.735582 O\n0.552725 0.255582 0.235582 O\n0.052725 0.744418 0.235582 O\n0.947275 0.255582 0.735582 O\n0.235212 0.697037 0.529687 O\n0.764788 0.302963 0.029687 O\n0.264788 0.697037 0.029687 O\n0.735212 0.302963 0.529687 O\n0.405217 0.003251 0.987605 O\n0.594783 0.996749 0.487605 O\n0.094783 0.003251 0.487605 O\n0.905217 0.996749 0.987605 O\n0.154924 0.509953 0.882070 O\n0.845076 0.490047 0.382070 O\n0.345076 0.509953 0.382070 O\n0.654924 0.490047 0.882070 O\n0.253319 0.311344 0.528539 O\n0.746681 0.688656 0.028539 O\n0.246681 0.311344 0.028539 O\n0.753319 0.688656 0.528539 O\n0.506150 0.294292 0.582870 O\n0.493850 0.705708 0.082870 O\n0.993850 0.294292 0.082870 O\n0.006150 0.705708 0.582870 O\n",
"nsites": 232,
"nelements": 4,
"elements": [
"Ca",
"H",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-H-O",
"density": 1.8750662237954776,
"density_atomic": 0.09435117962062617,
"volume": 2458.8987751169816,
"volume_molar": 6.382687301011229,
"formula_full": "Ca8 H96 Cl16 O112",
"formula_reduced": "CaH12(ClO7)2",
"formula_anonymous": "AB2C12D14",
"energy": -1202.76440598,
"energy_per_atom": -5.1843293361206895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1125.82040598,
"band_gap": 5.1326,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0541094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.017000Z",
"spacegroup": 29
},
{
"id": "mp-1247706",
"created_at": "2022-09-04T14:40:00.820442Z",
"structure_string": "Ca32 Mn32 O92\n1.0\n10.909971 -0.005931 -0.027367\n-0.008158 15.266997 -0.014364\n-0.026986 -0.010208 10.718201\nCa Mn O\n32 32 92\ndirect\n0.021277 0.123361 0.500817 Ca\n0.019615 0.117549 0.989594 Ca\n0.023008 0.625608 0.495303 Ca\n0.023413 0.626356 0.994454 Ca\n0.527291 0.129946 0.507525 Ca\n0.532488 0.122094 0.976804 Ca\n0.524224 0.624800 0.496174 Ca\n0.522800 0.625917 0.994142 Ca\n0.485976 0.383060 0.997035 Ca\n0.476968 0.381283 0.510196 Ca\n0.478803 0.870982 0.997490 Ca\n0.479153 0.866372 0.514019 Ca\n0.968572 0.382276 0.999583 Ca\n0.975607 0.376846 0.503574 Ca\n0.976280 0.873169 0.004705 Ca\n0.973626 0.873056 0.505429 Ca\n0.228849 0.390153 0.256618 Ca\n0.225306 0.378761 0.743339 Ca\n0.224679 0.872900 0.242758 Ca\n0.227457 0.874076 0.748162 Ca\n0.732143 0.381050 0.244508 Ca\n0.726447 0.377624 0.745329 Ca\n0.732744 0.868234 0.244512 Ca\n0.726986 0.873202 0.746302 Ca\n0.245584 0.119961 0.256836 Ca\n0.272704 0.122016 0.745220 Ca\n0.272275 0.626706 0.255859 Ca\n0.272715 0.625448 0.755620 Ca\n0.781220 0.120998 0.256418 Ca\n0.775345 0.123705 0.755410 Ca\n0.773201 0.625360 0.255427 Ca\n0.773198 0.625412 0.754630 Ca\n0.999494 0.997961 0.249176 Mn\n0.996676 0.997702 0.750746 Mn\n0.999302 0.501128 0.248826 Mn\n0.999830 0.500514 0.749493 Mn\n0.510112 0.986680 0.241399 Mn\n0.500700 0.998917 0.748723 Mn\n0.499591 0.503058 0.250511 Mn\n0.500305 0.501496 0.749554 Mn\n0.251457 0.001909 0.000676 Mn\n0.240135 0.995102 0.506318 Mn\n0.249625 0.501767 0.001938 Mn\n0.250128 0.501719 0.502212 Mn\n0.751786 0.000033 0.997684 Mn\n0.748610 0.000016 0.500532 Mn\n0.748794 0.501921 0.999867 Mn\n0.750479 0.499857 0.499492 Mn\n0.257487 0.246739 0.973572 Mn\n0.249859 0.250010 0.497162 Mn\n0.249905 0.750066 0.000466 Mn\n0.250144 0.750113 0.499557 Mn\n0.750736 0.249268 0.999129 Mn\n0.752763 0.248911 0.505306 Mn\n0.749669 0.749922 0.999655 Mn\n0.750312 0.749104 0.500272 Mn\n0.993554 0.250516 0.257668 Mn\n0.996957 0.249869 0.747672 Mn\n0.999862 0.749444 0.249729 Mn\n0.000247 0.749786 0.749713 Mn\n0.517170 0.256730 0.263648 Mn\n0.502899 0.251511 0.747130 Mn\n0.498937 0.748103 0.250927 Mn\n0.500266 0.748687 0.750899 Mn\n0.103628 0.268226 0.599037 O\n0.103823 0.770543 0.104174 O\n0.105336 0.771998 0.602730 O\n0.587157 0.260146 0.104709 O\n0.598368 0.268910 0.600027 O\n0.605124 0.772798 0.105371 O\n0.607463 0.767772 0.605882 O\n0.394397 0.212928 0.367648 O\n0.407315 0.231133 0.898945 O\n0.396249 0.727284 0.397716 O\n0.396493 0.730129 0.896444 O\n0.893091 0.228097 0.405284 O\n0.896478 0.229966 0.900804 O\n0.895663 0.729865 0.397133 O\n0.895571 0.729399 0.896724 O\n0.150916 0.237951 0.340179 O\n0.136160 0.227673 0.854340 O\n0.146130 0.730289 0.352271 O\n0.146109 0.729875 0.852763 O\n0.651822 0.221538 0.355327 O\n0.648237 0.228407 0.852423 O\n0.646792 0.729113 0.353070 O\n0.645881 0.729182 0.854392 O\n0.352987 0.268985 0.645429 O\n0.355660 0.771943 0.146775 O\n0.354751 0.770952 0.646507 O\n0.858827 0.273512 0.143425 O\n0.849733 0.272118 0.649243 O\n0.855237 0.769849 0.146297 O\n0.854937 0.771094 0.646059 O\n0.356982 0.480669 0.144809 O\n0.354799 0.479456 0.646669 O\n0.356014 0.996620 0.163833 O\n0.357820 0.979737 0.639950 O\n0.854868 0.479755 0.145467 O\n0.854656 0.479061 0.646018 O\n0.852579 0.980604 0.149444 O\n0.849353 0.978599 0.647572 O\n0.143829 0.015092 0.356292 O\n0.146491 0.023855 0.857139 O\n0.147353 0.519378 0.352185 O\n0.147727 0.517666 0.852973 O\n0.625955 0.030219 0.355553 O\n0.646879 0.021396 0.850781 O\n0.646652 0.519503 0.352208 O\n0.645923 0.520583 0.853421 O\n0.394443 0.021073 0.896149 O\n0.395077 0.521202 0.396844 O\n0.396393 0.517062 0.897359 O\n0.892361 0.022659 0.394899 O\n0.893464 0.019133 0.896197 O\n0.897239 0.518505 0.396738 O\n0.896804 0.518786 0.898393 O\n0.104174 0.478435 0.104262 O\n0.105185 0.478721 0.603747 O\n0.105107 0.981015 0.104677 O\n0.096669 0.979240 0.609622 O\n0.606844 0.479927 0.105665 O\n0.605866 0.480574 0.603356 O\n0.604403 0.985162 0.094430 O\n0.600147 0.980881 0.598984 O\n0.014599 0.375275 0.281657 O\n0.011018 0.375402 0.787833 O\n0.009626 0.874595 0.290232 O\n0.010323 0.874227 0.791514 O\n0.497895 0.377806 0.286009 O\n0.509995 0.375620 0.785052 O\n0.507629 0.871612 0.299232 O\n0.510708 0.874697 0.786655 O\n0.488988 0.125275 0.716967 O\n0.488959 0.626547 0.208537 O\n0.488758 0.624708 0.711140 O\n0.000308 0.126811 0.208635 O\n0.988124 0.124461 0.711783 O\n0.989156 0.624767 0.209622 O\n0.989397 0.624964 0.710514 O\n0.241647 0.137373 0.047554 O\n0.248611 0.122334 0.527046 O\n0.239441 0.624100 0.039823 O\n0.238525 0.625485 0.540226 O\n0.740752 0.125680 0.041915 O\n0.739876 0.124492 0.543928 O\n0.739028 0.625527 0.040146 O\n0.740252 0.624753 0.539277 O\n0.265368 0.374424 0.463872 O\n0.257712 0.367061 0.988125 O\n0.266901 0.875772 0.457328 O\n0.263113 0.877536 0.966211 O\n0.757489 0.374295 0.459347 O\n0.753173 0.374892 0.962240 O\n0.758101 0.876188 0.458064 O\n0.759615 0.875072 0.961195 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.197265474758913,
"density_atomic": 0.08738336084307213,
"volume": 1785.2368974472545,
"volume_molar": 6.891633260495546,
"formula_full": "Ca32 Mn32 O92",
"formula_reduced": "Ca8Mn8O23",
"formula_anonymous": "A8B8C23",
"energy": -1202.59572299,
"energy_per_atom": -7.70894694224359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.01572299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0000062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.189000Z",
"spacegroup": 1
},
{
"id": "mp-1203655",
"created_at": "2022-09-04T14:43:19.266035Z",
"structure_string": "Si48 O96\n1.0\n15.485202 0.000000 0.000000\n0.000000 15.485202 0.000000\n0.000000 0.000000 12.009347\nSi O\n48 96\ndirect\n0.592108 0.233441 0.813103 Si\n0.407892 0.766559 0.813103 Si\n0.092108 0.266559 0.813103 Si\n0.907892 0.733441 0.813103 Si\n0.766559 0.592108 0.813103 Si\n0.233441 0.407892 0.813103 Si\n0.733441 0.092108 0.813103 Si\n0.266559 0.907892 0.813103 Si\n0.407892 0.766559 0.186897 Si\n0.592108 0.233441 0.186897 Si\n0.907892 0.733441 0.186897 Si\n0.092108 0.266559 0.186897 Si\n0.233441 0.407892 0.186897 Si\n0.766559 0.592108 0.186897 Si\n0.266559 0.907892 0.186897 Si\n0.733441 0.092108 0.186897 Si\n0.531048 0.821308 0.000000 Si\n0.468952 0.178692 0.000000 Si\n0.031048 0.678692 0.000000 Si\n0.968952 0.321308 0.000000 Si\n0.178692 0.531048 0.000000 Si\n0.821308 0.468952 0.000000 Si\n0.321308 0.031048 0.000000 Si\n0.678692 0.968952 0.000000 Si\n0.671112 0.682258 0.000000 Si\n0.328888 0.317742 0.000000 Si\n0.171112 0.817742 0.000000 Si\n0.828888 0.182258 0.000000 Si\n0.317742 0.671112 0.000000 Si\n0.682258 0.328888 0.000000 Si\n0.182258 0.171112 0.000000 Si\n0.817742 0.828888 0.000000 Si\n0.527602 0.359466 0.630150 Si\n0.472398 0.640534 0.630150 Si\n0.027602 0.140534 0.630150 Si\n0.972398 0.859466 0.630150 Si\n0.640534 0.527602 0.630150 Si\n0.359466 0.472398 0.630150 Si\n0.859466 0.027602 0.630150 Si\n0.140534 0.972398 0.630150 Si\n0.472398 0.640534 0.369850 Si\n0.527602 0.359466 0.369850 Si\n0.972398 0.859466 0.369850 Si\n0.027602 0.140534 0.369850 Si\n0.359466 0.472398 0.369850 Si\n0.640534 0.527602 0.369850 Si\n0.140534 0.972398 0.369850 Si\n0.859466 0.027602 0.369850 Si\n0.624868 0.315582 0.887887 O\n0.375132 0.684418 0.887887 O\n0.124868 0.184418 0.887887 O\n0.875132 0.815582 0.887887 O\n0.684418 0.624868 0.887887 O\n0.315582 0.375132 0.887887 O\n0.815582 0.124868 0.887887 O\n0.184418 0.875132 0.887887 O\n0.375132 0.684418 0.112113 O\n0.624868 0.315582 0.112113 O\n0.875132 0.815582 0.112113 O\n0.124868 0.184418 0.112113 O\n0.315582 0.375132 0.112113 O\n0.684418 0.624868 0.112113 O\n0.184418 0.875132 0.112113 O\n0.815582 0.124868 0.112113 O\n0.543294 0.273814 0.705401 O\n0.456706 0.726186 0.705401 O\n0.043294 0.226186 0.705401 O\n0.956706 0.773814 0.705401 O\n0.726186 0.543294 0.705401 O\n0.273814 0.456706 0.705401 O\n0.773814 0.043294 0.705401 O\n0.226186 0.956706 0.705401 O\n0.456706 0.726186 0.294599 O\n0.543294 0.273814 0.294599 O\n0.956706 0.773814 0.294599 O\n0.043294 0.226186 0.294599 O\n0.273814 0.456706 0.294599 O\n0.726186 0.543294 0.294599 O\n0.226186 0.956706 0.294599 O\n0.773814 0.043294 0.294599 O\n0.672340 0.172340 0.772610 O\n0.327660 0.827660 0.772610 O\n0.172340 0.327660 0.772610 O\n0.827660 0.672340 0.772610 O\n0.327660 0.827660 0.227390 O\n0.672340 0.172340 0.227390 O\n0.827660 0.672340 0.227390 O\n0.172340 0.327660 0.227390 O\n0.527308 0.173037 0.887245 O\n0.472692 0.826963 0.887245 O\n0.027308 0.326963 0.887245 O\n0.972692 0.673037 0.887245 O\n0.826963 0.527308 0.887245 O\n0.173037 0.472692 0.887245 O\n0.673037 0.027308 0.887245 O\n0.326963 0.972692 0.887245 O\n0.472692 0.826963 0.112755 O\n0.527308 0.173037 0.112755 O\n0.972692 0.673037 0.112755 O\n0.027308 0.326963 0.112755 O\n0.173037 0.472692 0.112755 O\n0.826963 0.527308 0.112755 O\n0.326963 0.972692 0.112755 O\n0.673037 0.027308 0.112755 O\n0.576741 0.726238 0.000000 O\n0.423259 0.273762 0.000000 O\n0.076741 0.773762 0.000000 O\n0.923259 0.226238 0.000000 O\n0.273762 0.576741 0.000000 O\n0.726238 0.423259 0.000000 O\n0.226238 0.076741 0.000000 O\n0.773762 0.923259 0.000000 O\n0.599022 0.900978 0.000000 O\n0.400978 0.099022 0.000000 O\n0.099022 0.599022 0.000000 O\n0.900978 0.400978 0.000000 O\n0.742900 0.757100 0.000000 O\n0.257100 0.242900 0.000000 O\n0.242900 0.742900 0.000000 O\n0.757100 0.257100 0.000000 O\n0.601320 0.431975 0.656784 O\n0.398680 0.568025 0.656784 O\n0.101320 0.068025 0.656784 O\n0.898680 0.931975 0.656784 O\n0.568025 0.601320 0.656784 O\n0.431975 0.398680 0.656784 O\n0.931975 0.101320 0.656784 O\n0.068025 0.898680 0.656784 O\n0.398680 0.568025 0.343216 O\n0.601320 0.431975 0.343216 O\n0.898680 0.931975 0.343216 O\n0.101320 0.068025 0.343216 O\n0.431975 0.398680 0.343216 O\n0.568025 0.601320 0.343216 O\n0.068025 0.898680 0.343216 O\n0.931975 0.101320 0.343216 O\n0.532879 0.330677 0.500000 O\n0.467121 0.669323 0.500000 O\n0.032879 0.169323 0.500000 O\n0.967121 0.830677 0.500000 O\n0.669323 0.532879 0.500000 O\n0.330677 0.467121 0.500000 O\n0.830677 0.032879 0.500000 O\n0.169323 0.967121 0.500000 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6630227761002576,
"density_atomic": 0.05000452987663667,
"volume": 2879.7391027423755,
"volume_molar": 12.043190436660199,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1202.27607783,
"energy_per_atom": -8.349139429375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1136.32407783,
"band_gap": 5.4771,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0459849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.880000Z",
"spacegroup": 127
}
]
}