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{
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{
"id": "mp-7224",
"created_at": "2022-09-04T14:46:36.655175Z",
"structure_string": "Th2 C4\n1.0\n2.145436 3.361178 0.000000\n-2.145436 3.361178 0.000000\n0.000000 1.626119 6.510970\nTh C\n2 4\ndirect\n0.208929 0.791071 0.250000 Th\n0.791071 0.208929 0.750000 Th\n0.432392 0.169445 0.447435 C\n0.830555 0.567608 0.052565 C\n0.169445 0.432392 0.947435 C\n0.567608 0.830555 0.552565 C\n",
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"volume": 93.90371324560637,
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{
"id": "mp-1221972",
"created_at": "2022-09-04T14:46:53.554454Z",
"structure_string": "Mg1 Si1 O4\n1.0\n2.836323 0.000000 0.000000\n0.000000 4.497881 0.000000\n0.000000 0.273437 4.617877\nMg Si O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.500000 0.196263 0.161252 O\n0.500000 0.803737 0.838748 O\n0.000000 0.250361 0.713535 O\n0.000000 0.749639 0.286465 O\n",
"nsites": 6,
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"volume": 58.91230413962815,
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"formula_full": "Mg1 Si1 O4",
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"spacegroup": 10
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{
"id": "mp-811",
"created_at": "2022-09-04T14:47:23.953437Z",
"structure_string": "Ba1 Pt5\n1.0\n2.817317 -4.879737 0.000000\n2.817317 4.879737 0.000000\n0.000000 0.000000 4.353104\nBa Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 6,
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"elements": [
"Ba",
"Pt"
],
"chemical_system": "Ba-Pt",
"density": 15.43776264104287,
"density_atomic": 0.05012911992175619,
"volume": 119.69091038033527,
"volume_molar": 12.013258500048734,
"formula_full": "Ba1 Pt5",
"formula_reduced": "BaPt5",
"formula_anonymous": "AB5",
"energy": -35.11389427,
"energy_per_atom": -5.852315711666667,
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"energy_uncorrected": -35.11389427,
"band_gap": 0.0,
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"total_magnetization": 1.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.722000Z",
"spacegroup": 191
},
{
"id": "mp-1094254",
"created_at": "2022-09-04T14:46:34.999205Z",
"structure_string": "Zr5 Sn1\n1.0\n2.783251 -4.820732 0.000000\n2.783251 4.820732 0.000000\n0.000000 0.000000 5.147051\nZr Sn\n5 1\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.000000 0.323061 0.500000 Zr\n0.676939 0.676939 0.500000 Zr\n0.323061 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 6,
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"elements": [
"Zr",
"Sn"
],
"chemical_system": "Sn-Zr",
"density": 6.91090135192615,
"density_atomic": 0.04344076064313555,
"volume": 138.1191284676115,
"volume_molar": 13.86288055467466,
"formula_full": "Zr5 Sn1",
"formula_reduced": "Zr5Sn",
"formula_anonymous": "AB5",
"energy": -47.85636321,
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"formation_energy": null,
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"energy_uncorrected": -47.85636321,
"band_gap": 0.0,
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"total_magnetization": 7.04e-05,
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"updated_at": "2021-11-28T01:37:40.084000Z",
"spacegroup": 189
},
{
"id": "mp-1206333",
"created_at": "2022-09-04T14:46:36.968702Z",
"structure_string": "Tb1 Cr2 Si2 C1\n1.0\n3.969336 0.000000 0.000000\n0.000000 3.969336 0.000000\n0.000000 0.000000 5.252137\nTb Cr Si C\n1 2 2 1\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.270624 Si\n0.500000 0.500000 0.729376 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 6,
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"elements": [
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"Cr",
"Si",
"C"
],
"chemical_system": "C-Cr-Si-Tb",
"density": 6.64409024064768,
"density_atomic": 0.07250692352546816,
"volume": 82.75071825234029,
"volume_molar": 8.305607888444907,
"formula_full": "Tb1 Cr2 Si2 C1",
"formula_reduced": "TbCr2Si2C",
"formula_anonymous": "ABC2D2",
"energy": -46.65100465,
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"energy_above_hull": null,
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"energy_uncorrected": -46.79300465,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:44.162000Z",
"spacegroup": 123
},
{
"id": "mp-1074669",
"created_at": "2022-09-04T14:47:14.556234Z",
"structure_string": "Mg4 Si2\n1.0\n2.977874 0.000000 0.000000\n-0.000264 5.035677 0.000000\n-1.470896 -0.354466 7.593252\nMg Si\n4 2\ndirect\n0.768663 0.751515 0.540258 Mg\n0.564694 0.255038 0.113845 Mg\n0.231337 0.248485 0.459742 Mg\n0.435306 0.744962 0.886155 Mg\n0.883792 0.243334 0.777368 Si\n0.116208 0.756666 0.222632 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Si"
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"chemical_system": "Mg-Si",
"density": 2.2369536184633563,
"density_atomic": 0.052693767829793306,
"volume": 113.86545785415579,
"volume_molar": 11.428563581659564,
"formula_full": "Mg4 Si2",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
"energy": -16.412641830000002,
"energy_per_atom": -2.7354403050000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -16.55464183,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.425000Z",
"spacegroup": 2
},
{
"id": "mp-1094353",
"created_at": "2022-09-04T14:46:53.279376Z",
"structure_string": "Sr3 Mg3\n1.0\n1.988141 -9.525108 0.000000\n1.988141 9.525108 0.000000\n0.000000 0.000000 6.006125\nSr Mg\n3 3\ndirect\n0.980352 0.019648 0.000000 Sr\n0.684135 0.315865 0.000000 Sr\n0.109867 0.890133 0.500000 Sr\n0.333500 0.666500 0.000000 Mg\n0.432680 0.567320 0.500000 Mg\n0.792800 0.207200 0.500000 Mg\n",
"nsites": 6,
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"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.451071628060614,
"density_atomic": 0.02637605246749942,
"volume": 227.47907433810278,
"volume_molar": 22.831850093642647,
"formula_full": "Sr3 Mg3",
"formula_reduced": "SrMg",
"formula_anonymous": "AB",
"energy": -9.19565652,
"energy_per_atom": -1.53260942,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:37:40.791000Z",
"spacegroup": 38
},
{
"id": "mp-13303",
"created_at": "2022-09-04T14:46:52.990628Z",
"structure_string": "Er2 Sn2 Au2\n1.0\n2.346595 -4.064422 0.000000\n2.346595 4.064422 0.000000\n0.000000 0.000000 7.425953\nEr Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.479598 Er\n0.000000 0.000000 0.979598 Er\n0.333333 0.666667 0.707710 Sn\n0.666667 0.333333 0.207710 Sn\n0.666667 0.333333 0.812692 Au\n0.333333 0.666667 0.312692 Au\n",
"nsites": 6,
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"elements": [
"Er",
"Sn",
"Au"
],
"chemical_system": "Au-Er-Sn",
"density": 11.32267808175642,
"density_atomic": 0.04235767600630044,
"volume": 141.65083086965245,
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"formula_full": "Er2 Sn2 Au2",
"formula_reduced": "ErSnAu",
"formula_anonymous": "ABC",
"energy": -28.47920901,
"energy_per_atom": -4.746534835,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:42.097000Z",
"spacegroup": 186
},
{
"id": "mp-5910",
"created_at": "2022-09-04T14:47:18.015207Z",
"structure_string": "Ca2 Cu2 Sb2\n1.0\n2.234326 -3.869967 0.000000\n2.234326 3.869967 0.000000\n0.000000 0.000000 8.194540\nCa Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 6,
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"Cu",
"Sb"
],
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"density": 5.281944082758291,
"density_atomic": 0.04233922207940035,
"volume": 141.7125706454401,
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"formula_full": "Ca2 Cu2 Sb2",
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"updated_at": "2021-11-28T01:38:05.744000Z",
"spacegroup": 194
},
{
"id": "mp-1226579",
"created_at": "2022-09-04T14:46:35.092178Z",
"structure_string": "Ce2 Si2 Ge2\n1.0\n4.157121 0.000000 0.000000\n0.000000 4.099120 0.000000\n2.078560 2.049560 7.459105\nCe Si Ge\n2 2 2\ndirect\n0.755257 0.255257 0.489486 Ce\n0.994743 0.994743 0.010514 Ce\n0.336488 0.836488 0.327023 Si\n0.413512 0.413512 0.172977 Si\n0.171817 0.671817 0.656367 Ge\n0.578183 0.578183 0.843633 Ge\n",
"nsites": 6,
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"elements": [
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"Ge"
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"volume": 127.10716095669821,
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"formula_full": "Ce2 Si2 Ge2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:34.247000Z",
"spacegroup": 74
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{
"id": "mp-1909",
"created_at": "2022-09-04T14:47:20.318486Z",
"structure_string": "La2 Mg4\n1.0\n0.000000 4.391203 4.391203\n4.391203 0.000000 4.391203\n4.391203 4.391203 0.000000\nLa Mg\n2 4\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 La\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n",
"nsites": 6,
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"elements": [
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"density": 3.677355842745746,
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"volume": 169.34818214076705,
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"formula_full": "La2 Mg4",
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"updated_at": "2021-11-28T01:38:05.459000Z",
"spacegroup": 227
},
{
"id": "mp-1071732",
"created_at": "2022-09-04T14:47:20.036523Z",
"structure_string": "Eu2 Cu4\n1.0\n-2.201392 3.596615 3.732416\n2.201392 -3.596615 3.732416\n2.201392 3.596615 -3.732416\nEu Cu\n2 4\ndirect\n0.710216 0.460216 0.250000 Eu\n0.289784 0.539784 0.750000 Eu\n0.887250 0.835612 0.051637 Cu\n0.112750 0.164388 0.948363 Cu\n0.716025 0.164388 0.551637 Cu\n0.283975 0.835612 0.448363 Cu\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.840235157443486,
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"volume": 118.2065028570464,
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"formula_full": "Eu2 Cu4",
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"energy": -37.74205862,
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"updated_at": "2021-11-28T01:38:06.607000Z",
"spacegroup": 74
}
]
}