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{
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{
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{
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{
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"structure_string": "H24 O12\n1.0\n5.199277 2.223072 -1.508027\n-8.137488 4.667261 5.782342\n0.855238 -6.104801 9.217123\nH O\n24 12\ndirect\n0.199948 0.656868 0.141936 H\n0.698648 0.125034 0.639204 H\n0.969427 0.310232 0.277833 H\n0.800052 0.343132 0.858064 H\n0.301352 0.874966 0.360796 H\n0.030573 0.689768 0.722167 H\n0.873307 0.409177 0.195680 H\n0.513464 0.824422 0.602789 H\n0.465989 0.140564 0.143498 H\n0.126693 0.590823 0.804320 H\n0.486536 0.175578 0.397211 H\n0.534011 0.859436 0.856502 H\n0.265533 0.254398 0.437511 H\n0.937408 0.316255 0.776155 H\n0.894776 0.938288 0.919623 H\n0.734467 0.745602 0.562489 H\n0.062592 0.683745 0.223845 H\n0.105224 0.061712 0.080377 H\n0.290760 0.384237 0.500293 H\n0.821740 0.987763 0.608195 H\n0.835711 0.083073 0.775073 H\n0.709240 0.615763 0.499707 H\n0.178260 0.012237 0.391805 H\n0.164289 0.916926 0.224927 H\n0.097827 0.612219 0.206603 O\n0.661268 0.884152 0.555947 O\n0.803957 0.300612 0.201217 O\n0.902173 0.387781 0.793397 O\n0.338732 0.115848 0.444053 O\n0.196043 0.699388 0.798783 O\n0.895573 0.156005 0.704989 O\n0.753513 0.964249 0.887372 O\n0.258465 0.342822 0.419007 O\n0.104427 0.843995 0.295011 O\n0.246487 0.035751 0.112628 O\n0.741535 0.657178 0.580993 O\n",
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{
"id": "mp-1215238",
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"structure_string": "Zr1 Sc1 B24\n1.0\n-2.620216 -4.538346 0.000000\n5.240431 0.000000 0.000000\n2.620216 1.512782 8.576114\nZr Sc B\n1 1 24\ndirect\n0.745155 0.254845 0.235466 Zr\n0.255720 0.744280 0.767160 Sc\n0.999857 0.661483 0.999760 B\n0.661386 0.000143 0.999760 B\n0.338517 0.338614 0.999760 B\n0.338517 0.000143 0.999760 B\n0.661386 0.661483 0.999760 B\n0.999857 0.338614 0.999760 B\n0.668950 0.331050 0.668405 B\n0.330505 0.331050 0.668405 B\n0.668950 0.669495 0.668405 B\n0.330704 0.669296 0.331098 B\n0.669689 0.669296 0.331098 B\n0.330704 0.330311 0.331098 B\n0.170219 0.829781 0.170660 B\n0.830221 0.829781 0.170660 B\n0.170219 0.169779 0.170660 B\n0.830112 0.169888 0.829450 B\n0.169225 0.169888 0.829450 B\n0.830112 0.830775 0.829450 B\n0.499687 0.161171 0.499996 B\n0.161480 0.500313 0.499996 B\n0.838829 0.838520 0.499996 B\n0.838829 0.500313 0.499996 B\n0.161480 0.161171 0.499996 B\n0.499687 0.838520 0.499996 B\n",
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{
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"structure_string": "Cu3 As1 O7\n1.0\n5.258204 0.000000 0.000000\n0.027427 5.378047 0.000000\n2.259924 0.004398 5.177721\nCu As O\n3 1 7\ndirect\n0.360995 0.944974 0.390032 Cu\n0.365288 0.441003 0.631249 Cu\n0.364406 0.439835 0.130655 Cu\n0.000552 0.978031 0.000441 As\n0.085082 0.834436 0.705714 O\n0.073337 0.809246 0.215872 O\n0.206566 0.268476 0.443396 O\n0.193191 0.262443 0.939826 O\n0.522202 0.626767 0.325238 O\n0.539163 0.585011 0.815461 O\n0.661418 0.085678 0.112017 O\n",
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{
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{
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{
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"structure_string": "Li6 Sc2\n1.0\n3.115728 -5.396599 0.000000\n3.115728 5.396599 0.000000\n0.000000 0.000000 4.932666\nLi Sc\n6 2\ndirect\n0.160871 0.321741 0.250000 Li\n0.678259 0.839129 0.250000 Li\n0.160871 0.839129 0.250000 Li\n0.839129 0.678259 0.750000 Li\n0.321741 0.160871 0.750000 Li\n0.839129 0.160871 0.750000 Li\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
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"total_magnetization": 0.3035944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.242000Z",
"spacegroup": 194
},
{
"id": "mp-1097655",
"created_at": "2022-09-04T14:40:54.610960Z",
"structure_string": "Sc2 Cd1 Os1\n1.0\n-5.403097 5.999952 8.303886\n5.403097 -5.999952 8.303886\n5.403097 5.999952 -8.303886\nSc Cd Os\n2 1 1\ndirect\n0.000000 0.292677 0.292677 Sc\n0.000000 0.707323 0.707323 Sc\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Cd",
"Os"
],
"chemical_system": "Cd-Os-Sc",
"density": 0.6053621918664731,
"density_atomic": 0.0037147370836001035,
"volume": 1076.7922224319134,
"volume_molar": 162.11485831895527,
"formula_full": "Sc2 Cd1 Os1",
"formula_reduced": "Sc2CdOs",
"formula_anonymous": "ABC2",
"energy": -15.73779547,
"energy_per_atom": -3.9344488675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.73779547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.230995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.558000Z",
"spacegroup": 71
},
{
"id": "mp-1094213",
"created_at": "2022-09-04T14:40:54.614544Z",
"structure_string": "Mg2 Sn4\n1.0\n5.391331 -2.951213 0.000000\n5.391331 2.951213 0.000000\n3.775838 0.000000 4.849655\nMg Sn\n2 4\ndirect\n0.167577 0.167577 0.167577 Mg\n0.832423 0.832423 0.832423 Mg\n0.000000 0.669784 0.330216 Sn\n0.330216 0.000000 0.669784 Sn\n0.500000 0.500000 0.500000 Sn\n0.669784 0.330216 0.000000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 5.6323146687902,
"density_atomic": 0.03887889015392749,
"volume": 154.32539293804632,
"volume_molar": 15.48948731858708,
"formula_full": "Mg2 Sn4",
"formula_reduced": "MgSn2",
"formula_anonymous": "AB2",
"energy": -19.33525865,
"energy_per_atom": -3.2225431083333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.33525865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.097000Z",
"spacegroup": 155
}
]
}