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{
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{
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"structure_string": "Zr4 V4 Co4\n1.0\n-2.555140 -4.425744 0.000000\n-5.107958 -0.001330 0.000000\n0.000000 0.000000 -8.059053\nZr V Co\n4 4 4\ndirect\n0.335877 0.328253 0.571953 Zr\n0.666899 0.666229 0.446662 Zr\n0.666899 0.666229 0.053338 Zr\n0.335877 0.328253 0.928047 Zr\n0.659244 0.178114 0.250000 V\n0.162712 0.178024 0.250000 V\n0.003457 0.993023 0.512185 V\n0.003457 0.993023 0.987815 V\n0.828015 0.343900 0.750000 Co\n0.339459 0.828852 0.750000 Co\n0.831761 0.828718 0.750000 Co\n0.166344 0.667382 0.250000 Co\n",
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{
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{
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"structure_string": "Mg10 Si18\n1.0\n5.502415 0.000000 0.000000\n-2.458550 6.817691 0.000000\n-1.252691 -2.061795 13.058359\nMg Si\n10 18\ndirect\n0.466751 0.468728 0.701146 Mg\n0.772191 0.917261 0.398013 Mg\n0.556081 0.148439 0.538880 Mg\n0.179257 0.742604 0.394443 Mg\n0.029763 0.682881 0.608534 Mg\n0.109948 0.340215 0.460917 Mg\n0.664476 0.627159 0.024841 Mg\n0.172491 0.245081 0.885793 Mg\n0.359542 0.809771 0.182102 Mg\n0.615801 0.023993 0.967093 Mg\n0.077272 0.317404 0.100809 Si\n0.720080 0.358115 0.870290 Si\n0.308240 0.106887 0.329184 Si\n0.732489 0.927092 0.699290 Si\n0.734490 0.206359 0.268928 Si\n0.394020 0.029837 0.755971 Si\n0.755291 0.613109 0.241562 Si\n0.238572 0.701651 0.819379 Si\n0.926067 0.967476 0.192712 Si\n0.094490 0.103565 0.620178 Si\n0.844572 0.779412 0.845742 Si\n0.116055 0.987580 0.029606 Si\n0.302836 0.459238 0.279970 Si\n0.920340 0.362989 0.713442 Si\n0.556667 0.294973 0.115212 Si\n0.151416 0.600433 0.990065 Si\n0.513859 0.691902 0.541513 Si\n0.686907 0.485746 0.424213 Si\n",
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{
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"structure_string": "Na6 Au2\n1.0\n3.333575 -5.773921 0.000000\n3.333575 5.773921 0.000000\n0.000000 0.000000 5.364930\nNa Au\n6 2\ndirect\n0.175387 0.350775 0.250000 Na\n0.649225 0.824613 0.250000 Na\n0.175387 0.824613 0.250000 Na\n0.824613 0.649225 0.750000 Na\n0.350775 0.175387 0.750000 Na\n0.824613 0.175387 0.750000 Na\n0.333333 0.666667 0.750000 Au\n0.666667 0.333333 0.250000 Au\n",
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"structure_string": "Cr8 S16 O64\n1.0\n8.988686 0.000000 0.000000\n0.000000 9.110402 0.000000\n0.000000 0.000000 13.451452\nCr S O\n8 16 64\ndirect\n0.894047 0.860297 0.125740 Cr\n0.605953 0.860297 0.625740 Cr\n0.394047 0.639703 0.125740 Cr\n0.105953 0.639703 0.625740 Cr\n0.894047 0.360297 0.374260 Cr\n0.605953 0.360297 0.874260 Cr\n0.394047 0.139703 0.374260 Cr\n0.105953 0.139703 0.874260 Cr\n0.934341 0.924292 0.722607 S\n0.565659 0.924292 0.222607 S\n0.311684 0.841333 0.488614 S\n0.188316 0.841333 0.988614 S\n0.811684 0.658667 0.488614 S\n0.688316 0.658667 0.988614 S\n0.065659 0.575708 0.222607 S\n0.434341 0.575708 0.722607 S\n0.565659 0.424292 0.277393 S\n0.934341 0.424292 0.777393 S\n0.311684 0.341333 0.011386 S\n0.188316 0.341333 0.511386 S\n0.811684 0.158667 0.011386 S\n0.688316 0.158667 0.511386 S\n0.434341 0.075708 0.777393 S\n0.065659 0.075708 0.277393 S\n0.298582 0.005031 0.472465 O\n0.201418 0.005031 0.972465 O\n0.011075 0.983190 0.356601 O\n0.488925 0.983190 0.856601 O\n0.527138 0.977691 0.325150 O\n0.972862 0.977691 0.825150 O\n0.766258 0.914537 0.722212 O\n0.733742 0.914537 0.222212 O\n0.277276 0.812668 0.081287 O\n0.222724 0.812668 0.581287 O\n0.029179 0.806699 0.014863 O\n0.470821 0.806699 0.514863 O\n0.994351 0.770075 0.717976 O\n0.505649 0.770075 0.217976 O\n0.266445 0.759125 0.402196 O\n0.233555 0.759125 0.902196 O\n0.766445 0.740875 0.402196 O\n0.733555 0.740875 0.902196 O\n0.005649 0.729925 0.217976 O\n0.494351 0.729925 0.717976 O\n0.970821 0.693301 0.514863 O\n0.529179 0.693301 0.014863 O\n0.777276 0.687332 0.081287 O\n0.722724 0.687332 0.581287 O\n0.233742 0.585463 0.222212 O\n0.266258 0.585463 0.722212 O\n0.472862 0.522309 0.825150 O\n0.027138 0.522309 0.325150 O\n0.511075 0.516810 0.356601 O\n0.988925 0.516810 0.856601 O\n0.798582 0.494969 0.472465 O\n0.701418 0.494969 0.972465 O\n0.298582 0.505031 0.027535 O\n0.201418 0.505031 0.527535 O\n0.488925 0.483190 0.643399 O\n0.011075 0.483190 0.143399 O\n0.527138 0.477691 0.174850 O\n0.972862 0.477691 0.674850 O\n0.733742 0.414537 0.277788 O\n0.766258 0.414537 0.777788 O\n0.277276 0.312668 0.418713 O\n0.222724 0.312668 0.918713 O\n0.470821 0.306699 0.985137 O\n0.029179 0.306699 0.485137 O\n0.505649 0.270075 0.282024 O\n0.994351 0.270075 0.782024 O\n0.266445 0.259125 0.097804 O\n0.233555 0.259125 0.597804 O\n0.766445 0.240875 0.097804 O\n0.733555 0.240875 0.597804 O\n0.494351 0.229925 0.782024 O\n0.005649 0.229925 0.282024 O\n0.529179 0.193301 0.485137 O\n0.970821 0.193301 0.985137 O\n0.777276 0.187332 0.418713 O\n0.722724 0.187332 0.918713 O\n0.266258 0.085463 0.777788 O\n0.233742 0.085463 0.277788 O\n0.472862 0.022309 0.674850 O\n0.027138 0.022309 0.174850 O\n0.988925 0.016810 0.643399 O\n0.511075 0.016810 0.143399 O\n0.798582 0.994969 0.027535 O\n0.701418 0.994969 0.527535 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "Cr-O-S",
"density": 2.944027360640524,
"density_atomic": 0.0798876701480573,
"volume": 1101.5467072316412,
"volume_molar": 7.538260596208469,
"formula_full": "Cr8 S16 O64",
"formula_reduced": "Cr(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -617.16491797,
"energy_per_atom": -7.0132377042045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.20491797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.021000Z",
"spacegroup": 61
},
{
"id": "mp-1236383",
"created_at": "2022-09-04T14:45:39.333474Z",
"structure_string": "Sr4 Li1 Sm2 Ta2 O12\n1.0\n4.893927 0.060288 -3.440303\n0.005082 6.097094 -0.099009\n4.868572 -0.109990 6.943824\nSr Li Sm Ta O\n4 1 2 2 12\ndirect\n0.966628 0.446790 0.243258 Sr\n0.987376 0.534232 0.741644 Sr\n0.527773 0.070927 0.218036 Sr\n0.506799 0.040322 0.744420 Sr\n0.320329 0.695788 0.268612 Li\n0.006147 0.986798 0.499853 Sm\n0.499584 0.518664 0.987176 Sm\n0.008438 0.002529 0.997395 Ta\n0.497282 0.481674 0.509780 Ta\n0.935173 0.043618 0.234586 O\n0.085329 0.949706 0.769138 O\n0.554864 0.492204 0.264817 O\n0.404907 0.470775 0.732832 O\n0.196833 0.738841 0.071387 O\n0.802695 0.270279 0.963304 O\n0.326856 0.193881 0.467800 O\n0.687054 0.745897 0.546780 O\n0.269759 0.206511 0.019657 O\n0.731672 0.812736 0.964186 O\n0.203526 0.653129 0.460894 O\n0.772643 0.290532 0.544445 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
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"Sm",
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"O"
],
"chemical_system": "Li-O-Sm-Sr-Ta",
"density": 6.508395890415074,
"density_atomic": 0.06790956484064857,
"volume": 309.2347896688339,
"volume_molar": 8.867883006070056,
"formula_full": "Sr4 Li1 Sm2 Ta2 O12",
"formula_reduced": "Sr4LiSm2Ta2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.04175793,
"energy_per_atom": -8.097226568095238,
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"updated_at": "2021-11-28T01:37:14.469000Z",
"spacegroup": 1
}
]
}