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{
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"structure_string": "Li4 Fe4 F16\n1.0\n4.644164 0.000000 0.000000\n0.000000 5.024355 0.000000\n0.000000 0.000000 12.011382\nLi Fe F\n4 4 16\ndirect\n0.000000 0.750000 0.321743 Li\n0.000000 0.250000 0.678257 Li\n0.500000 0.250000 0.178257 Li\n0.500000 0.750000 0.821743 Li\n0.000000 0.750000 0.076141 Fe\n0.000000 0.250000 0.923859 Fe\n0.500000 0.750000 0.576141 Fe\n0.500000 0.250000 0.423859 Fe\n0.228141 0.079462 0.052368 F\n0.228141 0.579462 0.947632 F\n0.233652 0.089517 0.815002 F\n0.233652 0.589517 0.184998 F\n0.266348 0.089517 0.315002 F\n0.266348 0.589517 0.684998 F\n0.271859 0.079462 0.552368 F\n0.271859 0.579462 0.447632 F\n0.728141 0.920538 0.447632 F\n0.728141 0.420538 0.552368 F\n0.733652 0.910483 0.684998 F\n0.733652 0.410483 0.315002 F\n0.766348 0.910483 0.184998 F\n0.766348 0.410483 0.815002 F\n0.771859 0.420538 0.052368 F\n0.771859 0.920538 0.947632 F\n",
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{
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"formula_full": "Ca3 Mg1 Fe2 C6 O18",
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"spacegroup": 147
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{
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"created_at": "2022-09-04T14:41:35.151293Z",
"structure_string": "Mn12 Fe8 Si12 O48\n1.0\n-5.982887 5.982887 5.982887\n5.982887 -5.982887 5.982887\n5.982887 5.982887 -5.982887\nMn Fe Si O\n12 8 12 48\ndirect\n0.875000 0.625000 0.250000 Mn\n0.625000 0.875000 0.750000 Mn\n0.250000 0.875000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.625000 0.250000 0.875000 Mn\n0.125000 0.250000 0.375000 Mn\n0.125000 0.375000 0.750000 Mn\n0.375000 0.125000 0.250000 Mn\n0.750000 0.125000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.875000 0.750000 0.625000 Mn\n0.375000 0.750000 0.125000 Mn\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.125000 0.750000 0.875000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.879368 0.394762 0.087859 O\n0.791509 0.879368 0.984606 O\n0.394762 0.806903 0.515394 O\n0.693097 0.087859 0.708491 O\n0.806903 0.515394 0.394762 O\n0.984606 0.791509 0.879368 O\n0.087859 0.708491 0.693097 O\n0.984606 0.693097 0.105238 O\n0.791509 0.412141 0.806903 O\n0.412141 0.806903 0.791509 O\n0.708491 0.515394 0.620632 O\n0.087859 0.879368 0.394762 O\n0.394762 0.087859 0.879368 O\n0.105238 0.984606 0.693097 O\n0.515394 0.620632 0.708491 O\n0.806903 0.791509 0.412141 O\n0.105238 0.620632 0.412141 O\n0.620632 0.708491 0.515394 O\n0.879368 0.984606 0.791509 O\n0.693097 0.105238 0.984606 O\n0.587859 0.894762 0.379368 O\n0.708491 0.693097 0.087859 O\n0.620632 0.412141 0.105238 O\n0.412141 0.105238 0.620632 O\n0.120632 0.605238 0.912141 O\n0.208491 0.120632 0.015394 O\n0.605238 0.193097 0.484606 O\n0.306903 0.912141 0.291509 O\n0.193097 0.484606 0.605238 O\n0.015394 0.208491 0.120632 O\n0.912141 0.291509 0.306903 O\n0.015394 0.306903 0.894762 O\n0.208491 0.587859 0.193097 O\n0.587859 0.193097 0.208491 O\n0.291509 0.484606 0.379368 O\n0.912141 0.120632 0.605238 O\n0.605238 0.912141 0.120632 O\n0.894762 0.015394 0.306903 O\n0.484606 0.379368 0.291509 O\n0.193097 0.208491 0.587859 O\n0.894762 0.379368 0.587859 O\n0.379368 0.291509 0.484606 O\n0.120632 0.015394 0.208491 O\n0.306903 0.894762 0.015394 O\n0.484606 0.605238 0.193097 O\n0.291509 0.306903 0.912141 O\n0.379368 0.587859 0.894762 O\n0.515394 0.394762 0.806903 O\n",
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"formula_full": "Mn12 Fe8 Si12 O48",
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{
"id": "mp-17771",
"created_at": "2022-09-04T14:41:35.152978Z",
"structure_string": "Na2 Mg8 As6 O24\n1.0\n-3.453018 3.453018 9.753424\n3.453018 -3.453018 9.753424\n3.453018 3.453018 -9.753424\nNa Mg As O\n2 8 6 24\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.375000 0.881910 0.006910 Mg\n0.118090 0.125000 0.493090 Mg\n0.631910 0.625000 0.506910 Mg\n0.875000 0.368090 0.993090 Mg\n0.770033 0.770033 0.000000 Mg\n0.229967 0.229967 0.000000 Mg\n0.979967 0.479967 0.500000 Mg\n0.520033 0.020033 0.500000 Mg\n0.375000 0.468838 0.593838 As\n0.531162 0.125000 0.906162 As\n0.218838 0.625000 0.093838 As\n0.875000 0.781162 0.406162 As\n0.750000 0.250000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.734631 0.501749 0.648366 O\n0.853383 0.086264 0.351634 O\n0.251749 0.984631 0.148366 O\n0.913736 0.265369 0.767118 O\n0.498251 0.146617 0.232882 O\n0.015369 0.163736 0.267118 O\n0.896617 0.748251 0.732882 O\n0.836264 0.103383 0.851634 O\n0.071195 0.803173 0.177402 O\n0.625772 0.893793 0.822598 O\n0.553173 0.321195 0.677402 O\n0.106207 0.928805 0.731979 O\n0.196827 0.374228 0.268021 O\n0.678805 0.356207 0.231979 O\n0.124228 0.446827 0.768021 O\n0.643793 0.875772 0.322598 O\n0.856336 0.551466 0.288531 O\n0.448534 0.737065 0.304870 O\n0.432195 0.143664 0.695130 O\n0.487065 0.698534 0.804870 O\n0.893664 0.682195 0.195130 O\n0.262935 0.567805 0.711469 O\n0.301466 0.106336 0.788531 O\n0.317805 0.512935 0.211469 O\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:35.189718Z",
"structure_string": "Na1 Ac3\n1.0\n5.579067 0.000000 0.000000\n0.000000 5.579067 0.000000\n0.000000 0.000000 5.579067\nNa Ac\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Ac\n0.500000 0.000000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Ac"
],
"chemical_system": "Ac-Na",
"density": 6.731792399652112,
"density_atomic": 0.023034312815809605,
"volume": 173.6539757875737,
"volume_molar": 26.144217143160017,
"formula_full": "Na1 Ac3",
"formula_reduced": "NaAc3",
"formula_anonymous": "AB3",
"energy": -12.86782914,
"energy_per_atom": -3.216957285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.86782914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.747000Z",
"spacegroup": 221
},
{
"id": "mp-30711",
"created_at": "2022-09-04T14:41:35.193195Z",
"structure_string": "Nd2 Zn17\n1.0\n5.150105 -4.528839 0.000000\n5.150105 4.528839 0.000000\n1.167588 0.000000 6.758011\nNd Zn\n2 17\ndirect\n0.664369 0.664369 0.664369 Nd\n0.335631 0.335631 0.335631 Nd\n0.350060 0.350060 0.838849 Zn\n0.838849 0.350060 0.350060 Zn\n0.098794 0.098794 0.098794 Zn\n0.901206 0.901206 0.901206 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.293204 0.706796 0.000000 Zn\n0.706796 0.000000 0.293204 Zn\n0.000000 0.293204 0.706796 Zn\n0.706796 0.293204 0.000000 Zn\n0.293204 0.000000 0.706796 Zn\n0.000000 0.706796 0.293204 Zn\n0.161151 0.649940 0.649940 Zn\n0.649940 0.649940 0.161151 Zn\n0.649940 0.161151 0.649940 Zn\n0.350060 0.838849 0.350060 Zn\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Nd",
"Zn"
],
"chemical_system": "Nd-Zn",
"density": 7.376677866686895,
"density_atomic": 0.06027007690632414,
"volume": 315.2476481742523,
"volume_molar": 9.991924797706865,
"formula_full": "Nd2 Zn17",
"formula_reduced": "Nd2Zn17",
"formula_anonymous": "A2B17",
"energy": -36.03639906,
"energy_per_atom": -1.896652582105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.03639906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.497000Z",
"spacegroup": 166
},
{
"id": "mp-24680",
"created_at": "2022-09-04T14:41:35.201058Z",
"structure_string": "Rb1 H18 Ru1 N6 Cl4 O8\n1.0\n9.501016 -3.642694 0.000000\n9.501016 3.642694 0.000000\n8.104405 0.000000 6.152816\nRb H Ru N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.647160 0.016624 0.115323 H\n0.884677 0.352840 0.983376 H\n0.983376 0.884677 0.352840 H\n0.352840 0.983376 0.884677 H\n0.115323 0.647160 0.016624 H\n0.016624 0.115323 0.647160 H\n0.738661 0.061102 0.358876 H\n0.567864 0.170794 0.193140 H\n0.170794 0.193140 0.567864 H\n0.193140 0.567864 0.170794 H\n0.432136 0.829206 0.806860 H\n0.061102 0.358876 0.738661 H\n0.806860 0.432136 0.829206 H\n0.641124 0.261339 0.938898 H\n0.261339 0.938898 0.641124 H\n0.938898 0.641124 0.261339 H\n0.358876 0.738661 0.061102 H\n0.829206 0.806860 0.432136 H\n0.000000 0.000000 0.000000 Ru\n0.930690 0.321189 0.876025 N\n0.678811 0.123975 0.069310 N\n0.876025 0.930690 0.321189 N\n0.321189 0.876025 0.930690 N\n0.069310 0.678811 0.123975 N\n0.123975 0.069310 0.678811 N\n0.813934 0.813934 0.813934 Cl\n0.186066 0.186066 0.186066 Cl\n0.626849 0.626849 0.626849 Cl\n0.373151 0.373151 0.373151 Cl\n0.663107 0.012668 0.712486 O\n0.712486 0.663107 0.012668 O\n0.012668 0.712486 0.663107 O\n0.336893 0.987332 0.287514 O\n0.866461 0.866461 0.866461 O\n0.987332 0.287514 0.336893 O\n0.287514 0.336893 0.987332 O\n0.133539 0.133539 0.133539 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Rb",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Rb-Ru",
"density": 2.1776971236392715,
"density_atomic": 0.08922507740486284,
"volume": 425.88923546205825,
"volume_molar": 6.749381379266575,
"formula_full": "Rb1 H18 Ru1 N6 Cl4 O8",
"formula_reduced": "RbH18RuN6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -195.23700219,
"energy_per_atom": -5.137815847105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.11900219,
"band_gap": 0.1947,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0031288,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.600000Z",
"spacegroup": 148
}
]
}