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{
"id": "mp-14012",
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{
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{
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"structure_string": "Sr1 Ca7 Mn6 Cr2 O24\n1.0\n7.645433 0.000000 0.000000\n0.000000 7.613219 0.002602\n0.000000 0.002602 7.613219\nSr Ca Mn Cr O\n1 7 6 2 24\ndirect\n0.250000 0.250780 0.250780 Sr\n0.250000 0.250654 0.748834 Ca\n0.250000 0.748834 0.250654 Ca\n0.250000 0.749170 0.749170 Ca\n0.750000 0.250817 0.250817 Ca\n0.750000 0.251236 0.749367 Ca\n0.750000 0.749367 0.251236 Ca\n0.750000 0.748912 0.748912 Ca\n0.999633 0.999650 0.500285 Mn\n0.999633 0.500285 0.999650 Mn\n0.999640 0.500357 0.500357 Mn\n0.500367 0.999650 0.500285 Mn\n0.500367 0.500285 0.999650 Mn\n0.500360 0.500357 0.500357 Mn\n0.999642 0.999553 0.999553 Cr\n0.500358 0.999553 0.999553 Cr\n0.997284 0.998564 0.250111 O\n0.000509 0.999245 0.749958 O\n0.997797 0.502097 0.249926 O\n0.999983 0.500163 0.750058 O\n0.502716 0.998564 0.250111 O\n0.499491 0.999245 0.749958 O\n0.502203 0.502097 0.249926 O\n0.500017 0.500163 0.750058 O\n0.250000 0.997503 0.997503 O\n0.250000 0.997718 0.502229 O\n0.250000 0.502229 0.997718 O\n0.250000 0.502150 0.502150 O\n0.750000 0.000492 0.000492 O\n0.750000 0.000066 0.500040 O\n0.750000 0.500040 0.000066 O\n0.750000 0.500096 0.500096 O\n0.997284 0.250111 0.998564 O\n0.997797 0.249926 0.502097 O\n0.000509 0.749958 0.999245 O\n0.999983 0.750058 0.500163 O\n0.502716 0.250111 0.998564 O\n0.502203 0.249926 0.502097 O\n0.499491 0.749958 0.999245 O\n0.500017 0.750058 0.500163 O\n",
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"formula_full": "Sr1 Ca7 Mn6 Cr2 O24",
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{
"id": "mp-1080147",
"created_at": "2022-09-04T14:44:10.728932Z",
"structure_string": "Ni6 Sn2\n1.0\n4.245661 0.000000 0.000000\n0.000000 4.562611 0.000000\n0.000000 0.000000 5.313329\nNi Sn\n6 2\ndirect\n0.500000 0.164528 0.746881 Ni\n0.500000 0.164528 0.253119 Ni\n0.000000 0.835472 0.753119 Ni\n0.000000 0.835472 0.246881 Ni\n0.000000 0.307849 0.500000 Ni\n0.500000 0.692151 0.000000 Ni\n0.500000 0.666241 0.500000 Sn\n0.000000 0.333759 0.000000 Sn\n",
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{
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{
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{
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{
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{
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"structure_string": "Cu16 S4 O40\n1.0\n9.676449 0.000000 0.000000\n0.000000 5.854963 0.000000\n0.000000 3.114749 13.113031\nCu S O\n16 4 40\ndirect\n0.754857 0.305347 0.146248 Cu\n0.254857 0.694653 0.353752 Cu\n0.245143 0.694653 0.853752 Cu\n0.745143 0.305347 0.646248 Cu\n0.990681 0.481591 0.283616 Cu\n0.490681 0.518409 0.216384 Cu\n0.009319 0.518409 0.716384 Cu\n0.509319 0.481591 0.783616 Cu\n0.990342 0.981112 0.283915 Cu\n0.490342 0.018888 0.216085 Cu\n0.009658 0.018888 0.716085 Cu\n0.509658 0.981112 0.783915 Cu\n0.750618 0.803091 0.150171 Cu\n0.250618 0.196909 0.349829 Cu\n0.249382 0.196909 0.849829 Cu\n0.749382 0.803091 0.650171 Cu\n0.713151 0.165734 0.417324 S\n0.213151 0.834266 0.082676 S\n0.286849 0.834266 0.582676 S\n0.786849 0.165734 0.917324 S\n0.633669 0.563826 0.117955 O\n0.133669 0.436174 0.382045 O\n0.366331 0.436174 0.882045 O\n0.866331 0.563826 0.617955 O\n0.872045 0.542273 0.170190 O\n0.372045 0.457727 0.329810 O\n0.127955 0.457727 0.829810 O\n0.627955 0.542273 0.670190 O\n0.909186 0.703338 0.335696 O\n0.409186 0.296662 0.164304 O\n0.090814 0.296662 0.664304 O\n0.590814 0.703338 0.835696 O\n0.080993 0.256916 0.235558 O\n0.580993 0.743084 0.264442 O\n0.919007 0.743084 0.764442 O\n0.419007 0.256916 0.735558 O\n0.871299 0.041402 0.172687 O\n0.371299 0.958598 0.327313 O\n0.128701 0.958598 0.827313 O\n0.628701 0.041402 0.672687 O\n0.632501 0.076831 0.119411 O\n0.132501 0.923169 0.380589 O\n0.367499 0.923169 0.880589 O\n0.867499 0.076831 0.619411 O\n0.641952 0.218293 0.315058 O\n0.141952 0.781707 0.184942 O\n0.358048 0.781707 0.684942 O\n0.858048 0.218293 0.815058 O\n0.827803 0.347970 0.971521 O\n0.327803 0.652030 0.528479 O\n0.172197 0.652030 0.028479 O\n0.672197 0.347970 0.471521 O\n0.865852 0.178119 0.396330 O\n0.365852 0.821881 0.103670 O\n0.134148 0.821881 0.603670 O\n0.634148 0.178119 0.896330 O\n0.823866 0.927655 0.975223 O\n0.323866 0.072345 0.524777 O\n0.176134 0.072345 0.024777 O\n0.676134 0.927655 0.475223 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Cu-O-S",
"density": 3.9896725305233733,
"density_atomic": 0.08076217298675882,
"volume": 742.9220609237094,
"volume_molar": 7.45663537431979,
"formula_full": "Cu16 S4 O40",
"formula_reduced": "Cu4SO10",
"formula_anonymous": "AB4C10",
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"updated_at": "2021-11-28T01:36:27.866000Z",
"spacegroup": 14
},
{
"id": "mp-1219422",
"created_at": "2022-09-04T14:44:11.069713Z",
"structure_string": "Sc28 As12\n1.0\n-7.227726 7.227726 4.027266\n7.227726 -7.227726 4.027266\n7.227726 7.227726 -4.027266\nSc As\n28 12\ndirect\n0.136788 0.636788 0.163453 Sc\n0.473334 0.973334 0.836547 Sc\n0.973334 0.136788 0.500000 Sc\n0.636788 0.473334 0.500000 Sc\n0.863212 0.363212 0.836547 Sc\n0.526666 0.026666 0.163453 Sc\n0.026666 0.863212 0.500000 Sc\n0.363212 0.526666 0.500000 Sc\n0.625013 0.619540 0.244553 Sc\n0.374987 0.380460 0.755447 Sc\n0.874987 0.119540 0.994528 Sc\n0.125013 0.880460 0.005472 Sc\n0.619540 0.374987 0.994528 Sc\n0.380460 0.625013 0.005472 Sc\n0.119540 0.125013 0.244553 Sc\n0.880460 0.874987 0.755447 Sc\n0.519801 0.828129 0.347930 Sc\n0.480199 0.171871 0.652070 Sc\n0.980199 0.328129 0.308329 Sc\n0.019801 0.671871 0.691671 Sc\n0.828129 0.480199 0.308329 Sc\n0.171871 0.519801 0.691671 Sc\n0.328129 0.019801 0.347930 Sc\n0.671871 0.980199 0.652070 Sc\n0.250000 0.250000 0.000000 Sc\n0.750000 0.750000 0.000000 Sc\n0.750000 0.250000 0.500000 Sc\n0.250000 0.750000 0.500000 Sc\n0.250000 0.444163 0.194163 As\n0.250000 0.055837 0.805837 As\n0.750000 0.944163 0.194163 As\n0.750000 0.555837 0.805837 As\n0.444163 0.250000 0.194163 As\n0.055837 0.250000 0.805837 As\n0.944163 0.750000 0.194163 As\n0.555837 0.750000 0.805837 As\n0.220510 0.720510 0.941020 As\n0.779490 0.279490 0.058980 As\n0.279490 0.220510 0.500000 As\n0.720510 0.779490 0.500000 As\n",
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"elements": [
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],
"chemical_system": "As-Sc",
"density": 4.257862153656715,
"density_atomic": 0.04753202576107391,
"volume": 841.5378759799836,
"volume_molar": 12.669648860057212,
"formula_full": "Sc28 As12",
"formula_reduced": "Sc7As3",
"formula_anonymous": "A3B7",
"energy": -268.69205702,
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"formation_energy": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.265000Z",
"spacegroup": 140
}
]
}