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{
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{
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{
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{
"id": "mp-1239022",
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"structure_string": "Li2 Cu1 O2\n1.0\n1.434435 3.251525 0.000000\n-1.434435 3.251525 0.000000\n0.000000 1.210571 5.154454\nLi Cu O\n2 1 2\ndirect\n0.827992 0.827992 0.646616 Li\n0.172008 0.172008 0.353384 Li\n0.500000 0.500000 0.000000 Cu\n0.894545 0.894545 0.256830 O\n0.105455 0.105455 0.743170 O\n",
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{
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"structure_string": "K4 Co4\n1.0\n11.175937 0.000000 0.000000\n0.000000 5.855931 0.000000\n0.000000 0.000000 3.520940\nK Co\n4 4\ndirect\n0.403868 0.562349 0.250000 K\n0.096132 0.437651 0.750000 K\n0.903868 0.937651 0.750000 K\n0.596132 0.062349 0.250000 K\n0.803731 0.460035 0.250000 Co\n0.696269 0.539965 0.750000 Co\n0.303731 0.039965 0.750000 Co\n0.196269 0.960035 0.250000 Co\n",
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{
"id": "mp-753268",
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"structure_string": "Li6 Cu1 F8\n1.0\n2.861582 5.086603 0.000000\n-2.861582 5.086603 0.000000\n0.000000 3.162399 5.079095\nLi Cu F\n6 1 8\ndirect\n0.842937 0.842937 0.969096 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.157063 0.157063 0.030904 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Cu\n0.253415 0.742674 0.769040 F\n0.720490 0.720490 0.322312 F\n0.775355 0.775355 0.725585 F\n0.742674 0.253415 0.769040 F\n0.257326 0.746585 0.230960 F\n0.224645 0.224645 0.274415 F\n0.279510 0.279510 0.677688 F\n0.746585 0.257326 0.230960 F\n",
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{
"id": "mp-1110877",
"created_at": "2022-09-04T14:40:56.000751Z",
"structure_string": "K3 Tb1 Cl6\n1.0\n0.000000 5.622993 5.622993\n5.622993 0.000000 5.622993\n5.622993 5.622993 0.000000\nK Tb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tb\n0.765031 0.234969 0.234969 Cl\n0.234969 0.234969 0.765031 Cl\n0.234969 0.765031 0.765031 Cl\n0.234969 0.765031 0.234969 Cl\n0.765031 0.234969 0.765031 Cl\n0.765031 0.765031 0.234969 Cl\n",
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{
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"structure_string": "Li12 Ti4 Si24 O60\n1.0\n7.939475 0.000000 0.000000\n0.000000 9.888092 0.000000\n0.000000 0.000000 15.017513\nLi Ti Si O\n12 4 24 60\ndirect\n0.750000 0.080042 0.934710 Li\n0.750000 0.419957 0.434710 Li\n0.001284 0.502041 0.758186 Li\n0.498716 0.502041 0.758186 Li\n0.998716 0.497959 0.241814 Li\n0.501284 0.497959 0.241814 Li\n0.250000 0.580043 0.565290 Li\n0.250000 0.919957 0.065290 Li\n0.998716 0.002041 0.741814 Li\n0.501284 0.002041 0.741814 Li\n0.498716 0.997959 0.258186 Li\n0.001284 0.997959 0.258186 Li\n0.750000 0.254460 0.748552 Ti\n0.750000 0.245540 0.248552 Ti\n0.250000 0.745540 0.251448 Ti\n0.250000 0.754460 0.751448 Ti\n0.250000 0.030877 0.597368 Si\n0.250000 0.028403 0.401738 Si\n0.439280 0.204365 0.900740 Si\n0.060720 0.204365 0.900740 Si\n0.058246 0.202065 0.098799 Si\n0.441754 0.202065 0.098799 Si\n0.058246 0.297935 0.598799 Si\n0.439280 0.295635 0.400740 Si\n0.441754 0.297935 0.598799 Si\n0.060720 0.295635 0.400740 Si\n0.250000 0.471597 0.901738 Si\n0.250000 0.469123 0.097368 Si\n0.750000 0.528403 0.098262 Si\n0.750000 0.530877 0.902632 Si\n0.560720 0.704365 0.599260 Si\n0.939280 0.704365 0.599260 Si\n0.941754 0.702065 0.401201 Si\n0.558246 0.702065 0.401201 Si\n0.941754 0.797935 0.901201 Si\n0.560720 0.795635 0.099260 Si\n0.939280 0.795635 0.099260 Si\n0.558246 0.797935 0.901201 Si\n0.750000 0.969123 0.402632 Si\n0.750000 0.971597 0.598262 Si\n0.750000 0.043392 0.499983 O\n0.750000 0.071927 0.681519 O\n0.750000 0.066213 0.317725 O\n0.413790 0.133944 0.602875 O\n0.086210 0.133944 0.602875 O\n0.414745 0.131147 0.394695 O\n0.085255 0.131147 0.394695 O\n0.250000 0.135372 0.894031 O\n0.250000 0.128981 0.098829 O\n0.927852 0.149425 0.828882 O\n0.572148 0.149425 0.828882 O\n0.943119 0.153637 0.179974 O\n0.556881 0.153637 0.179974 O\n0.521939 0.162706 0.999577 O\n0.978061 0.162706 0.999577 O\n0.521939 0.337294 0.499577 O\n0.978061 0.337294 0.499577 O\n0.927852 0.350575 0.328882 O\n0.943119 0.346363 0.679974 O\n0.556881 0.346363 0.679974 O\n0.572148 0.350575 0.328882 O\n0.250000 0.371019 0.598829 O\n0.250000 0.364628 0.394031 O\n0.085255 0.368853 0.894695 O\n0.414745 0.368853 0.894695 O\n0.086210 0.366056 0.102875 O\n0.413790 0.366056 0.102875 O\n0.750000 0.433787 0.817725 O\n0.750000 0.428073 0.181519 O\n0.750000 0.456608 0.999983 O\n0.250000 0.543392 0.000017 O\n0.250000 0.571927 0.818481 O\n0.250000 0.566213 0.182275 O\n0.914745 0.631147 0.105305 O\n0.585255 0.631147 0.105305 O\n0.913790 0.633944 0.897125 O\n0.586210 0.633944 0.897125 O\n0.750000 0.628981 0.401171 O\n0.750000 0.635372 0.605969 O\n0.443119 0.653637 0.320026 O\n0.056881 0.653637 0.320026 O\n0.427852 0.649425 0.671118 O\n0.072148 0.649425 0.671118 O\n0.021939 0.662706 0.500423 O\n0.478061 0.662706 0.500423 O\n0.021939 0.837294 0.000423 O\n0.478061 0.837294 0.000423 O\n0.443119 0.846363 0.820026 O\n0.056881 0.846363 0.820026 O\n0.427852 0.850575 0.171118 O\n0.072148 0.850575 0.171118 O\n0.750000 0.871019 0.901171 O\n0.750000 0.864628 0.105969 O\n0.586210 0.866056 0.397125 O\n0.914745 0.868853 0.605305 O\n0.585255 0.868853 0.605305 O\n0.913790 0.866056 0.397125 O\n0.250000 0.933787 0.682275 O\n0.250000 0.928073 0.318481 O\n0.250000 0.956608 0.500017 O\n",
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{
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{
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"created_at": "2022-09-04T14:40:56.011992Z",
"structure_string": "Ba4 Ca4 La4 Bi4 O24\n1.0\n8.705880 0.000000 0.000000\n0.000000 8.681780 0.000000\n0.000000 0.000000 8.754660\nBa Ca La Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.254267 0.249593 0.246009 La\n0.745733 0.750407 0.246009 La\n0.745733 0.249593 0.753991 La\n0.254267 0.750407 0.753991 La\n0.744763 0.747584 0.757457 Bi\n0.255237 0.252416 0.757457 Bi\n0.255237 0.747584 0.242543 Bi\n0.744763 0.252416 0.242543 Bi\n0.985029 0.211174 0.281360 O\n0.014971 0.788826 0.281360 O\n0.014971 0.211174 0.718640 O\n0.985029 0.788826 0.718640 O\n0.299853 0.985242 0.187103 O\n0.299853 0.014758 0.812897 O\n0.700147 0.014758 0.187103 O\n0.700147 0.985242 0.812897 O\n0.192058 0.301670 0.988948 O\n0.807942 0.301670 0.011052 O\n0.192058 0.698330 0.011052 O\n0.807942 0.698330 0.988948 O\n0.511126 0.304603 0.190756 O\n0.488874 0.695397 0.190756 O\n0.488874 0.304603 0.809244 O\n0.511126 0.695397 0.809244 O\n0.226190 0.511545 0.297409 O\n0.226190 0.488455 0.702591 O\n0.773810 0.488455 0.297409 O\n0.773810 0.511545 0.702591 O\n0.307418 0.199979 0.518572 O\n0.692582 0.199979 0.481428 O\n0.307418 0.800021 0.481428 O\n0.692582 0.800021 0.518572 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
"La",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-La-O",
"density": 6.23649827513697,
"density_atomic": 0.06045041044435204,
"volume": 661.6993946934773,
"volume_molar": 9.962117239127291,
"formula_full": "Ba4 Ca4 La4 Bi4 O24",
"formula_reduced": "BaCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -280.07446666,
"energy_per_atom": -7.0018616665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.58646666,
"band_gap": 1.8574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.162000Z",
"spacegroup": 16
},
{
"id": "mp-20332",
"created_at": "2022-09-04T14:40:56.013128Z",
"structure_string": "Gd3 Mg3 Pd3\n1.0\n3.766924 -6.524504 0.000000\n3.766924 6.524504 0.000000\n0.000000 0.000000 4.096003\nGd Mg Pd\n3 3 3\ndirect\n0.000000 0.413074 0.000000 Gd\n0.586926 0.586926 0.000000 Gd\n0.413074 0.000000 0.000000 Gd\n0.000000 0.757178 0.500000 Mg\n0.242822 0.242822 0.500000 Mg\n0.757178 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"Pd"
],
"chemical_system": "Gd-Mg-Pd",
"density": 7.125256738899974,
"density_atomic": 0.044701066808878635,
"volume": 201.33747676492584,
"volume_molar": 13.472029170462367,
"formula_full": "Gd3 Mg3 Pd3",
"formula_reduced": "GdMgPd",
"formula_anonymous": "ABC",
"energy": -68.7248748,
"energy_per_atom": -7.636097199999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.7248748,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 21.7813234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.645000Z",
"spacegroup": 189
}
]
}