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{
"id": "mp-1069520",
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{
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{
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"spacegroup": 227
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{
"id": "mp-15746",
"created_at": "2022-09-04T14:43:54.756481Z",
"structure_string": "Zr2 Cr30 P19\n1.0\n7.431523 -12.871775 0.000000\n7.431523 12.871775 0.000000\n0.000000 0.000000 3.264341\nZr Cr P\n2 30 19\ndirect\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.156216 0.982118 0.000000 Cr\n0.058403 0.524248 0.000000 Cr\n0.465845 0.941597 0.000000 Cr\n0.475752 0.534155 0.000000 Cr\n0.270156 0.144346 0.500000 Cr\n0.825902 0.843784 0.000000 Cr\n0.855654 0.125810 0.500000 Cr\n0.845378 0.443643 0.000000 Cr\n0.598265 0.154622 0.000000 Cr\n0.556357 0.401735 0.000000 Cr\n0.522770 0.246864 0.500000 Cr\n0.724094 0.477230 0.500000 Cr\n0.753136 0.275906 0.500000 Cr\n0.508268 0.821392 0.500000 Cr\n0.178608 0.686876 0.500000 Cr\n0.313124 0.491732 0.500000 Cr\n0.730715 0.915408 0.500000 Cr\n0.084592 0.815307 0.500000 Cr\n0.184693 0.269285 0.500000 Cr\n0.603425 0.745435 0.000000 Cr\n0.254565 0.857990 0.000000 Cr\n0.142010 0.396575 0.000000 Cr\n0.692444 0.618589 0.000000 Cr\n0.381411 0.073856 0.000000 Cr\n0.926144 0.307556 0.000000 Cr\n0.643266 0.044287 0.500000 Cr\n0.955713 0.598979 0.500000 Cr\n0.401021 0.356734 0.500000 Cr\n0.874190 0.729844 0.500000 Cr\n0.017882 0.174098 0.000000 Cr\n0.666667 0.333333 0.000000 P\n0.939402 0.422873 0.500000 P\n0.397513 0.239386 0.000000 P\n0.760614 0.158126 0.000000 P\n0.841874 0.602487 0.000000 P\n0.175774 0.526366 0.500000 P\n0.473634 0.649408 0.500000 P\n0.350592 0.824226 0.500000 P\n0.155541 0.140497 0.000000 P\n0.859503 0.015044 0.000000 P\n0.984956 0.844459 0.000000 P\n0.027127 0.285226 0.500000 P\n0.714774 0.741901 0.500000 P\n0.258099 0.972873 0.500000 P\n0.299666 0.379854 0.000000 P\n0.620146 0.919812 0.000000 P\n0.080188 0.700334 0.000000 P\n0.577127 0.516530 0.500000 P\n0.483470 0.060598 0.500000 P\n",
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"elements": [
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"formula_full": "Zr2 Cr30 P19",
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{
"id": "mp-1215268",
"created_at": "2022-09-04T14:47:26.948759Z",
"structure_string": "Zr2 Cr2 W2\n1.0\n-2.600846 2.665977 3.685610\n2.600846 -2.665977 3.685610\n2.600846 2.665977 -3.685610\nZr Cr W\n2 2 2\ndirect\n0.373142 0.123142 0.250000 Zr\n0.626858 0.876858 0.750000 Zr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n",
"nsites": 6,
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"elements": [
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{
"id": "mp-1247739",
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"structure_string": "Zr2 Cr2 S8\n1.0\n6.163367 -0.129096 3.464934\n1.932856 5.854087 3.464952\n-0.001531 -0.001105 6.933374\nZr Cr S\n2 2 8\ndirect\n0.999898 0.499740 0.500173 Zr\n0.500045 0.000006 0.499958 Zr\n0.500042 0.500066 0.499877 Cr\n0.499903 0.500268 0.000015 Cr\n0.743058 0.743007 0.767005 S\n0.256976 0.256907 0.753114 S\n0.282958 0.729745 0.243810 S\n0.729721 0.283079 0.243653 S\n0.716853 0.270315 0.756305 S\n0.270271 0.716935 0.756275 S\n0.257077 0.256944 0.232947 S\n0.743193 0.742991 0.246856 S\n",
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{
"id": "mp-1215269",
"created_at": "2022-09-04T14:44:03.076381Z",
"structure_string": "Zr2 Cr2 Mo2\n1.0\n-2.593329 2.656947 3.685116\n2.593329 -2.656947 3.685116\n2.593329 2.656947 -3.685116\nZr Cr Mo\n2 2 2\ndirect\n0.373010 0.123010 0.250000 Zr\n0.626990 0.876990 0.750000 Zr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n",
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{
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"structure_string": "Zr2 Cr2 Cu4 P6 O24\n1.0\n8.844923 0.000000 0.000000\n4.350577 7.728568 0.000000\n4.325846 2.625864 7.344553\nZr Cr Cu P O\n2 2 4 6 24\ndirect\n0.862295 0.425466 0.854947 Zr\n0.141685 0.579100 0.145102 Zr\n0.643032 0.074321 0.643572 Cr\n0.356309 0.925993 0.355384 Cr\n0.214988 0.106486 0.728974 Cu\n0.610756 0.480064 0.352204 Cu\n0.385413 0.520699 0.647581 Cu\n0.858567 0.976528 0.115325 Cu\n0.539152 0.239223 0.261269 P\n0.260535 0.241366 0.964930 P\n0.967447 0.237876 0.530369 P\n0.033077 0.763805 0.465407 P\n0.737341 0.761597 0.037112 P\n0.456270 0.757814 0.741295 P\n0.473378 0.945145 0.692834 O\n0.867932 0.929704 0.501284 O\n0.723483 0.237586 0.094126 O\n0.687691 0.929639 0.880026 O\n0.384744 0.417251 0.205754 O\n0.569763 0.250376 0.413950 O\n0.097139 0.245224 0.936771 O\n0.418633 0.254824 0.775382 O\n0.004590 0.582634 0.622432 O\n0.779274 0.242224 0.559380 O\n0.051949 0.759109 0.283269 O\n0.799622 0.578230 0.007574 O\n0.205716 0.421802 0.995073 O\n0.961415 0.241250 0.710112 O\n0.218856 0.757190 0.447301 O\n0.995356 0.417833 0.374622 O\n0.579715 0.745882 0.224914 O\n0.900164 0.763904 0.063029 O\n0.432837 0.747713 0.584449 O\n0.625271 0.594643 0.785919 O\n0.309018 0.069665 0.120269 O\n0.282376 0.745225 0.908687 O\n0.128732 0.068854 0.496881 O\n0.505077 0.064956 0.313091 O\n",
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{
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{
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},
{
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},
{
"id": "mp-1215284",
"created_at": "2022-09-04T14:40:57.394220Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.607522 3.626252 5.091313\n3.607522 -3.626252 5.091313\n3.607522 3.626252 -5.091313\nZr Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.627699 0.377699 0.250000 Cu\n0.372301 0.622301 0.750000 Cu\n0.239752 0.239438 0.000314 S\n0.739124 0.239438 0.499686 S\n0.747850 0.227014 0.979164 S\n0.747850 0.768686 0.520836 S\n0.760248 0.760562 0.999686 S\n0.260876 0.760562 0.500314 S\n0.252150 0.772986 0.020836 S\n0.252150 0.231314 0.479164 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.1763893238659495,
"density_atomic": 0.05254982543121712,
"volume": 266.4138250720682,
"volume_molar": 11.459868249957228,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -95.29242868,
"energy_per_atom": -6.8066020485714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.26842868,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9994855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.437000Z",
"spacegroup": 74
}
]
}