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{
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{
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"formula_full": "Ba1 Sr1 Tb1 V1 O6",
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},
{
"id": "mp-555354",
"created_at": "2022-09-04T14:46:23.287925Z",
"structure_string": "K2 Mn2 Se4 O16\n1.0\n-3.037439 4.703167 0.214666\n-0.022833 0.005925 8.149684\n6.814019 4.731023 0.991364\nK Mn Se O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.005948 0.203309 0.623901 Se\n0.505948 0.203309 0.123901 Se\n0.994052 0.796691 0.376099 Se\n0.494052 0.796691 0.876099 Se\n0.266217 0.186493 0.511449 O\n0.766217 0.186493 0.011449 O\n0.733783 0.813507 0.488551 O\n0.233783 0.813507 0.988551 O\n0.998336 0.964046 0.235397 O\n0.498336 0.964046 0.735397 O\n0.001664 0.035954 0.764603 O\n0.501664 0.035954 0.264603 O\n0.003901 0.385199 0.689927 O\n0.503901 0.385199 0.189927 O\n0.996099 0.614801 0.310073 O\n0.496099 0.614801 0.810073 O\n0.779411 0.188489 0.503418 O\n0.279411 0.188489 0.003418 O\n0.220589 0.811511 0.496582 O\n0.720589 0.811511 0.996582 O\n",
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"formula_full": "K2 Mn2 Se4 O16",
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{
"id": "mp-504704",
"created_at": "2022-09-04T14:46:20.960700Z",
"structure_string": "Ni4 Hg4 O2 F12\n1.0\n2.146505 6.071232 3.717856\n-2.146505 -6.071232 3.717855\n6.439515 0.000000 -3.717855\nNi Hg O F\n4 4 2 12\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.125000 0.750000 0.375000 O\n0.875000 0.250000 0.625000 O\n0.572926 0.250000 0.927074 F\n0.427074 0.750000 0.677074 F\n0.822926 0.750000 0.072926 F\n0.822926 0.750000 0.677074 F\n0.427074 0.354149 0.677074 F\n0.822926 0.145851 0.072926 F\n0.572926 0.645851 0.322926 F\n0.572926 0.250000 0.322926 F\n0.177074 0.250000 0.927074 F\n0.177074 0.854149 0.927074 F\n0.427074 0.750000 0.072926 F\n0.177074 0.250000 0.322926 F\n",
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"spacegroup": 227
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{
"id": "mp-1519020",
"created_at": "2022-09-04T14:46:23.327779Z",
"structure_string": "Sr1 Ca1 Nd1 Sb1 O6\n1.0\n-0.000000 -4.159926 -4.159926\n4.159926 0.000000 -4.159926\n4.159926 -4.159926 -0.000000\nSr Ca Nd Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Sb\n0.737371 0.262629 0.262629 O\n0.262629 0.737371 0.737371 O\n0.737371 0.262629 0.737371 O\n0.262629 0.737371 0.262629 O\n0.737371 0.737371 0.262629 O\n0.262629 0.262629 0.737371 O\n",
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"formula_full": "Sr1 Ca1 Nd1 Sb1 O6",
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{
"id": "mp-755421",
"created_at": "2022-09-04T14:46:21.261178Z",
"structure_string": "Ca6 Hf1 O8\n1.0\n0.000000 4.801814 4.801814\n4.801814 0.000000 4.801814\n4.801814 4.801814 0.000000\nCa Hf O\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Hf\n0.780313 0.219687 0.219687 O\n0.250000 0.250000 0.250000 O\n0.219687 0.780313 0.219687 O\n0.219687 0.219687 0.780313 O\n0.780313 0.219687 0.780313 O\n0.780313 0.780313 0.219687 O\n0.750000 0.750000 0.750000 O\n0.219687 0.780313 0.780313 O\n",
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{
"id": "mp-17269",
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"structure_string": "Ba12 Ni4 Sb8 O36\n1.0\n5.920193 0.000000 0.000000\n-2.960097 -5.127038 14.641753\n0.000000 -10.254075 0.000000\nBa Ni Sb O\n12 4 8 36\ndirect\n0.875000 0.750000 0.125000 Ba\n0.375000 0.750000 0.625000 Ba\n0.625000 0.250000 0.375000 Ba\n0.125000 0.250000 0.875000 Ba\n0.793313 0.586626 0.873354 Ba\n0.293313 0.586626 0.373354 Ba\n0.043313 0.086626 0.290021 Ba\n0.543313 0.086626 0.790021 Ba\n0.206687 0.413374 0.126646 Ba\n0.706687 0.413374 0.626646 Ba\n0.956687 0.913374 0.709979 Ba\n0.456687 0.913374 0.209979 Ba\n0.500000 0.000000 0.500000 Ni\n0.750000 0.500000 0.250000 Ni\n0.000000 0.000000 0.000000 Ni\n0.250000 0.500000 0.750000 Ni\n0.325833 0.651666 0.007500 Sb\n0.825833 0.651666 0.507500 Sb\n0.575833 0.151666 0.090834 Sb\n0.075833 0.151666 0.590834 Sb\n0.424167 0.848334 0.909166 Sb\n0.924167 0.848334 0.409166 Sb\n0.674167 0.348334 0.992500 Sb\n0.174167 0.348334 0.492500 Sb\n0.625000 0.250000 0.893077 O\n0.125000 0.250000 0.393077 O\n0.152115 0.750000 0.884038 O\n0.652115 0.750000 0.384038 O\n0.597885 0.750000 0.884038 O\n0.097885 0.750000 0.384038 O\n0.402115 0.250000 0.115962 O\n0.902115 0.250000 0.615962 O\n0.847885 0.250000 0.115962 O\n0.347885 0.250000 0.615962 O\n0.375000 0.750000 0.106923 O\n0.875000 0.750000 0.606923 O\n0.294912 0.083766 0.042460 O\n0.794912 0.083766 0.542460 O\n0.541883 0.083766 0.289431 O\n0.041883 0.083766 0.789431 O\n0.788854 0.083766 0.042460 O\n0.288854 0.083766 0.542460 O\n0.044912 0.583766 0.123774 O\n0.544912 0.583766 0.623774 O\n0.458117 0.916234 0.710569 O\n0.958117 0.916234 0.210569 O\n0.538854 0.583766 0.123774 O\n0.038854 0.583766 0.623774 O\n0.291883 0.583766 0.876803 O\n0.791883 0.583766 0.376803 O\n0.461146 0.416234 0.876226 O\n0.961146 0.416234 0.376226 O\n0.955088 0.416234 0.876226 O\n0.455088 0.416234 0.376226 O\n0.211146 0.916234 0.957540 O\n0.711146 0.916234 0.457540 O\n0.705088 0.916234 0.957540 O\n0.205088 0.916234 0.457540 O\n0.708117 0.416234 0.123197 O\n0.208117 0.416234 0.623197 O\n",
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"formula_full": "Ba12 Ni4 Sb8 O36",
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{
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"created_at": "2022-09-04T14:46:22.722321Z",
"structure_string": "Li8 Co8 Si8 O28\n1.0\n13.106493 0.000000 0.000000\n0.000000 5.466645 0.000000\n0.000000 5.400377 8.368635\nLi Co Si O\n8 8 8 28\ndirect\n0.366213 0.732350 0.112291 Li\n0.745396 0.035624 0.168834 Li\n0.245396 0.964376 0.331166 Li\n0.866213 0.267650 0.387709 Li\n0.133787 0.732350 0.612291 Li\n0.754604 0.035624 0.668834 Li\n0.254604 0.964376 0.831166 Li\n0.633787 0.267650 0.887709 Li\n0.084760 0.544778 0.114681 Co\n0.492071 0.155950 0.205307 Co\n0.992071 0.844050 0.294693 Co\n0.584760 0.455222 0.385319 Co\n0.415240 0.544778 0.614681 Co\n0.007929 0.155950 0.705307 Co\n0.507929 0.844050 0.794693 Co\n0.915240 0.455222 0.885319 Co\n0.885172 0.778119 0.037809 Si\n0.669699 0.636092 0.044456 Si\n0.169699 0.363908 0.455544 Si\n0.385172 0.221881 0.462191 Si\n0.614828 0.778119 0.537809 Si\n0.830301 0.636092 0.544456 Si\n0.330301 0.363908 0.955544 Si\n0.114828 0.221881 0.962191 Si\n0.793926 0.565659 0.038040 O\n0.163895 0.914892 0.007564 O\n0.031178 0.209724 0.090110 O\n0.616547 0.337267 0.072975 O\n0.363934 0.076351 0.129498 O\n0.658765 0.703466 0.183845 O\n0.943946 0.598298 0.212063 O\n0.443946 0.401702 0.287937 O\n0.158765 0.296534 0.316155 O\n0.863934 0.923649 0.370502 O\n0.116547 0.662733 0.427025 O\n0.531178 0.790276 0.409890 O\n0.663895 0.085108 0.492436 O\n0.293926 0.434341 0.461960 O\n0.706074 0.565659 0.538040 O\n0.336105 0.914892 0.507564 O\n0.468822 0.209724 0.590110 O\n0.883453 0.337267 0.572975 O\n0.136066 0.076351 0.629498 O\n0.841235 0.703466 0.683845 O\n0.556054 0.598298 0.712063 O\n0.056054 0.401702 0.787937 O\n0.341235 0.296534 0.816155 O\n0.636066 0.923649 0.870502 O\n0.383453 0.662733 0.927025 O\n0.968822 0.790276 0.909890 O\n0.836105 0.085108 0.992436 O\n0.206074 0.434341 0.961960 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:46:27.386458Z",
"structure_string": "Rb2 C4 O4\n1.0\n3.480584 5.570448 0.000000\n-3.480584 5.570448 0.000000\n0.000000 0.073320 4.545591\nRb C O\n2 4 4\ndirect\n0.341977 0.341977 0.798515 Rb\n0.658023 0.658023 0.201485 Rb\n0.842466 0.055199 0.397987 C\n0.944801 0.157534 0.602013 C\n0.157534 0.944801 0.602013 C\n0.055199 0.842466 0.397987 C\n0.650743 0.122813 0.278398 O\n0.122813 0.650743 0.278398 O\n0.877187 0.349257 0.721602 O\n0.349257 0.877187 0.721602 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-O-Rb",
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"density_atomic": 0.05673321614409284,
"volume": 176.26358383423354,
"volume_molar": 10.614841127118149,
"formula_full": "Rb2 C4 O4",
"formula_reduced": "Rb(CO)2",
"formula_anonymous": "AB2C2",
"energy": -71.86186737,
"energy_per_atom": -7.186186737,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:38.682000Z",
"spacegroup": 12
},
{
"id": "mp-1520998",
"created_at": "2022-09-04T14:46:28.368296Z",
"structure_string": "Sr1 Ca1 Zr1 Ti1 O6\n1.0\n0.000000 -4.047436 -4.047436\n4.047436 0.000000 -4.047436\n4.047436 -4.047436 0.000000\nSr Ca Zr Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.757859 0.242141 0.242141 O\n0.242141 0.757859 0.757859 O\n0.757859 0.242141 0.757859 O\n0.242141 0.757859 0.242141 O\n0.757859 0.757859 0.242141 O\n0.242141 0.242141 0.757859 O\n",
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"elements": [
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],
"chemical_system": "Ca-O-Sr-Ti-Zr",
"density": 4.542855596041015,
"density_atomic": 0.07541018977380821,
"volume": 132.60807365682086,
"volume_molar": 7.985844854738232,
"formula_full": "Sr1 Ca1 Zr1 Ti1 O6",
"formula_reduced": "SrCaZrTiO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:37:39.862000Z",
"spacegroup": 216
},
{
"id": "mp-12271",
"created_at": "2022-09-04T14:46:25.580750Z",
"structure_string": "Mg4 Se4 O12\n1.0\n5.072248 0.000000 0.000000\n0.000000 5.989901 0.000000\n0.000000 0.000000 7.778579\nMg Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.981917 0.021972 0.250000 Se\n0.481917 0.478028 0.750000 Se\n0.518083 0.521972 0.250000 Se\n0.018083 0.978028 0.750000 Se\n0.859339 0.183137 0.421317 O\n0.359339 0.316863 0.578683 O\n0.640661 0.683137 0.078683 O\n0.140661 0.816863 0.921317 O\n0.140661 0.816863 0.578683 O\n0.640661 0.683137 0.421317 O\n0.359339 0.316863 0.921317 O\n0.859339 0.183137 0.078683 O\n0.321416 0.071025 0.250000 O\n0.821416 0.428975 0.750000 O\n0.178584 0.571025 0.250000 O\n0.678584 0.928975 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Mg-O-Se",
"density": 4.251302240539391,
"density_atomic": 0.08462712845781087,
"volume": 236.33083580250027,
"volume_molar": 7.116087795655521,
"formula_full": "Mg4 Se4 O12",
"formula_reduced": "MgSeO3",
"formula_anonymous": "ABC3",
"energy": -120.37577676,
"energy_per_atom": -6.018788838,
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"energy_uncorrected": -112.13177676,
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"updated_at": "2021-11-28T01:37:37.429000Z",
"spacegroup": 62
}
]
}