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{
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{
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{
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"structure_string": "Mg1 Be4 Cu1\n1.0\n0.000000 3.123742 3.123742\n3.123742 0.000000 3.123742\n3.123742 3.123742 0.000000\nMg Be Cu\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.623552 0.623552 0.129344 Be\n0.623552 0.129344 0.623552 Be\n0.129344 0.623552 0.623552 Be\n0.623552 0.623552 0.623552 Be\n0.250000 0.250000 0.250000 Cu\n",
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},
{
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{
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"structure_string": "Sr6 Sc2 Rh2 O12\n1.0\n4.669635 -4.889582 0.000000\n4.669635 4.889582 0.000000\n-0.450253 0.000000 6.746167\nSr Sc Rh O\n6 2 2 12\ndirect\n0.750000 0.118907 0.381093 Sr\n0.381093 0.750000 0.118907 Sr\n0.118907 0.381093 0.750000 Sr\n0.250000 0.881093 0.618907 Sr\n0.618907 0.250000 0.881093 Sr\n0.881093 0.618907 0.250000 Sr\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.599262 0.792847 0.466416 O\n0.466416 0.599262 0.792847 O\n0.792847 0.466416 0.599262 O\n0.900738 0.033584 0.707153 O\n0.707153 0.900738 0.033584 O\n0.033584 0.707153 0.900738 O\n0.400738 0.207153 0.533584 O\n0.533584 0.400738 0.207153 O\n0.207153 0.533584 0.400738 O\n0.099262 0.966416 0.292847 O\n0.966416 0.292847 0.099262 O\n0.292847 0.099262 0.966416 O\n",
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{
"id": "mp-1278154",
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"structure_string": "Sr4 Fe2 W2 O12\n1.0\n0.049216 0.044415 5.762457\n4.881004 0.020760 -2.832254\n-3.174893 9.321916 0.055052\nSr Fe W O\n4 2 2 12\ndirect\n0.373956 0.751510 0.121699 Sr\n0.877058 0.750340 0.628884 Sr\n0.126091 0.248552 0.378352 Sr\n0.622864 0.249576 0.871118 Sr\n0.249971 0.499984 0.750023 Fe\n0.750111 0.500123 0.249831 Fe\n0.999167 0.007442 0.001413 W\n0.500866 0.992544 0.498539 W\n0.353597 0.245426 0.120427 O\n0.855521 0.224451 0.618433 O\n0.146430 0.754502 0.379540 O\n0.644410 0.775563 0.881663 O\n0.596780 0.704205 0.408260 O\n0.089219 0.719881 0.903875 O\n0.903311 0.295804 0.091751 O\n0.410649 0.280024 0.596160 O\n0.855875 0.815874 0.145098 O\n0.350417 0.796804 0.642436 O\n0.644186 0.184249 0.354928 O\n0.149519 0.203149 0.857571 O\n",
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{
"id": "mp-1183420",
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"structure_string": "Be1 Ge3\n1.0\n4.083345 0.000000 0.000000\n0.000000 4.083345 0.000000\n0.000000 0.000000 4.083345\nBe Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
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{
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{
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"structure_string": "Na26 Cd141\n1.0\n10.851371 -18.795126 0.000000\n10.851371 18.795126 0.000000\n0.000000 0.000000 9.806433\nNa Cd\n26 141\ndirect\n0.241638 0.758362 0.000000 Na\n0.758362 0.241638 0.000000 Na\n0.516724 0.758362 0.000000 Na\n0.723582 0.723582 0.691450 Na\n0.575600 0.151199 0.500000 Na\n0.241638 0.483276 0.000000 Na\n0.000000 0.000000 0.823708 Na\n0.000000 0.723582 0.691450 Na\n0.424400 0.848801 0.500000 Na\n0.000000 0.000000 0.176292 Na\n0.848801 0.424400 0.500000 Na\n0.723582 0.000000 0.691450 Na\n0.575600 0.424400 0.500000 Na\n0.424400 0.575600 0.500000 Na\n0.723582 0.723582 0.308550 Na\n0.000000 0.723582 0.308550 Na\n0.758362 0.516724 0.000000 Na\n0.000000 0.276418 0.691450 Na\n0.000000 0.276418 0.308550 Na\n0.483276 0.241638 0.000000 Na\n0.276418 0.000000 0.691450 Na\n0.276418 0.000000 0.308550 Na\n0.723582 0.000000 0.308550 Na\n0.151199 0.575600 0.500000 Na\n0.276418 0.276418 0.308550 Na\n0.276418 0.276418 0.691450 Na\n0.357718 0.178859 0.243085 Cd\n0.811230 0.905615 0.238369 Cd\n0.188770 0.094385 0.238369 Cd\n0.178859 0.357718 0.756915 Cd\n0.591852 0.720994 0.500000 Cd\n0.420428 0.000000 0.500000 Cd\n0.821141 0.642282 0.756915 Cd\n0.150329 0.150329 0.000000 Cd\n0.454449 0.110888 0.224029 Cd\n0.178859 0.821141 0.756915 Cd\n0.110888 0.656439 0.224029 Cd\n0.591852 0.870857 0.500000 Cd\n0.545551 0.889112 0.224029 Cd\n0.083440 0.766779 0.000000 Cd\n0.233221 0.916560 0.000000 Cd\n0.446247 0.553753 0.000000 Cd\n0.094385 0.905615 0.238369 Cd\n0.656439 0.545551 0.224029 Cd\n0.821141 0.642282 0.243085 Cd\n0.889112 0.545551 0.224029 Cd\n0.138265 0.138265 0.500000 Cd\n0.579572 0.579572 0.500000 Cd\n0.110888 0.454449 0.775971 Cd\n0.761606 0.380803 0.161258 Cd\n0.476292 0.738146 0.654670 Cd\n0.107506 0.553753 0.000000 Cd\n0.129143 0.408148 0.500000 Cd\n0.150329 0.000000 0.000000 Cd\n0.642282 0.821141 0.756915 Cd\n0.094385 0.188770 0.238369 Cd\n0.606640 0.000000 0.000000 Cd\n0.343561 0.454449 0.224029 Cd\n0.000000 0.579572 0.500000 Cd\n0.454449 0.343561 0.224029 Cd\n0.000000 0.500000 0.246198 Cd\n0.136498 0.272996 0.500000 Cd\n0.000000 0.861735 0.500000 Cd\n0.138265 0.000000 0.500000 Cd\n0.333333 0.666667 0.500000 Cd\n0.863502 0.727004 0.500000 Cd\n0.279006 0.870857 0.500000 Cd\n0.861735 0.861735 0.500000 Cd\n0.870857 0.279006 0.500000 Cd\n0.870857 0.591852 0.500000 Cd\n0.083440 0.316660 0.000000 Cd\n0.849671 0.000000 0.000000 Cd\n0.380803 0.761606 0.838742 Cd\n0.905615 0.811230 0.761631 Cd\n0.233221 0.316660 0.000000 Cd\n0.136498 0.863502 0.500000 Cd\n0.000000 0.420428 0.500000 Cd\n0.553753 0.107506 0.000000 Cd\n0.738146 0.476292 0.654670 Cd\n0.343561 0.889112 0.224029 Cd\n0.683340 0.916560 0.000000 Cd\n0.261854 0.523708 0.654670 Cd\n0.811230 0.905615 0.761631 Cd\n0.821141 0.178859 0.756915 Cd\n0.408148 0.279006 0.500000 Cd\n0.892494 0.446247 0.000000 Cd\n0.094385 0.188770 0.761631 Cd\n0.738146 0.476292 0.345330 Cd\n0.738146 0.261854 0.654670 Cd\n0.000000 0.606640 0.000000 Cd\n0.863502 0.136498 0.500000 Cd\n0.000000 0.138265 0.500000 Cd\n0.905615 0.094385 0.238369 Cd\n0.446247 0.892494 0.000000 Cd\n0.545551 0.656439 0.224029 Cd\n0.656439 0.545551 0.775971 Cd\n0.261854 0.523708 0.345330 Cd\n0.178859 0.357718 0.243085 Cd\n0.238394 0.619197 0.838742 Cd\n0.454449 0.343561 0.775971 Cd\n0.545551 0.889112 0.775971 Cd\n0.000000 0.849671 0.000000 Cd\n0.188770 0.094385 0.761631 Cd\n0.420428 0.420428 0.500000 Cd\n0.000000 0.393360 0.000000 Cd\n0.000000 0.500000 0.753802 Cd\n0.619197 0.380803 0.161258 Cd\n0.000000 0.150329 0.000000 Cd\n0.110888 0.454449 0.224029 Cd\n0.523708 0.261854 0.345330 Cd\n0.408148 0.129143 0.500000 Cd\n0.889112 0.545551 0.775971 Cd\n0.316660 0.233221 0.000000 Cd\n0.500000 0.000000 0.753802 Cd\n0.129143 0.720994 0.500000 Cd\n0.727004 0.863502 0.500000 Cd\n0.380803 0.619197 0.161258 Cd\n0.720994 0.591852 0.500000 Cd\n0.393360 0.000000 0.000000 Cd\n0.916560 0.233221 0.000000 Cd\n0.766779 0.083440 0.000000 Cd\n0.357718 0.178859 0.756915 Cd\n0.849671 0.849671 0.000000 Cd\n0.272996 0.136498 0.500000 Cd\n0.500000 0.500000 0.246198 Cd\n0.500000 0.500000 0.753802 Cd\n0.821141 0.178859 0.243085 Cd\n0.523708 0.261854 0.654670 Cd\n0.666667 0.333333 0.500000 Cd\n0.178859 0.821141 0.243085 Cd\n0.619197 0.238394 0.161258 Cd\n0.343561 0.454449 0.775971 Cd\n0.619197 0.380803 0.838742 Cd\n0.861735 0.000000 0.500000 Cd\n0.380803 0.619197 0.838742 Cd\n0.545551 0.656439 0.775971 Cd\n0.656439 0.110888 0.775971 Cd\n0.761606 0.380803 0.838742 Cd\n0.738146 0.261854 0.345330 Cd\n0.261854 0.738146 0.345330 Cd\n0.393360 0.393360 0.000000 Cd\n0.656439 0.110888 0.224029 Cd\n0.238394 0.619197 0.161258 Cd\n0.889112 0.343561 0.775971 Cd\n0.553753 0.446247 0.000000 Cd\n0.316660 0.083440 0.000000 Cd\n0.905615 0.094385 0.761631 Cd\n0.476292 0.738146 0.345330 Cd\n0.343561 0.889112 0.775971 Cd\n0.619197 0.238394 0.838742 Cd\n0.720994 0.129143 0.500000 Cd\n0.454449 0.110888 0.775971 Cd\n0.916560 0.683340 0.000000 Cd\n0.889112 0.343561 0.224029 Cd\n0.094385 0.905615 0.761631 Cd\n0.000000 0.000000 0.500000 Cd\n0.279006 0.408148 0.500000 Cd\n0.905615 0.811230 0.238369 Cd\n0.579572 0.000000 0.500000 Cd\n0.261854 0.738146 0.654670 Cd\n0.766779 0.683340 0.000000 Cd\n0.500000 0.000000 0.246198 Cd\n0.683340 0.766779 0.000000 Cd\n0.606640 0.606640 0.000000 Cd\n0.380803 0.761606 0.161258 Cd\n0.110888 0.656439 0.775971 Cd\n0.642282 0.821141 0.243085 Cd\n",
"nsites": 167,
"nelements": 2,
"elements": [
"Na",
"Cd"
],
"chemical_system": "Cd-Na",
"density": 6.827834141102784,
"density_atomic": 0.04174894992948211,
"volume": 4000.1006080890334,
"volume_molar": 14.424652045553145,
"formula_full": "Na26 Cd141",
"formula_reduced": "Na26Cd141",
"formula_anonymous": "A26B141",
"energy": -176.73890609,
"energy_per_atom": -1.0583168029341317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.73890609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0172326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.081000Z",
"spacegroup": 191
},
{
"id": "mp-754258",
"created_at": "2022-09-04T14:47:19.733949Z",
"structure_string": "Li4 Fe3 Ni1 O8\n1.0\n5.111073 0.000000 0.000000\n0.012768 5.545178 0.000000\n0.005219 0.008565 6.493333\nLi Fe Ni O\n4 3 1 8\ndirect\n0.006952 0.081846 0.374701 Li\n0.502038 0.418772 0.876957 Li\n0.006588 0.584434 0.124051 Li\n0.502303 0.915911 0.624462 Li\n0.999201 0.082275 0.877167 Fe\n0.502225 0.415854 0.370282 Fe\n0.001874 0.582724 0.625729 Fe\n0.500210 0.915925 0.127523 Ni\n0.629835 0.068631 0.891198 O\n0.608034 0.089800 0.358376 O\n0.109047 0.411473 0.867080 O\n0.126188 0.426283 0.382936 O\n0.626337 0.569351 0.614554 O\n0.607888 0.596021 0.136774 O\n0.108457 0.912109 0.634856 O\n0.136422 0.928591 0.113355 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 3.4466970436818265,
"density_atomic": 0.08694102012233206,
"volume": 184.0328072696512,
"volume_molar": 6.926696686473693,
"formula_full": "Li4 Fe3 Ni1 O8",
"formula_reduced": "Li4Fe3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -106.49288778,
"energy_per_atom": -6.65580548625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.68788778,
"band_gap": 0.6267,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9998865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.133000Z",
"spacegroup": 1
}
]
}