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{
"id": "mp-627405",
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"structure_string": "La11 Ni4 Ge6\n1.0\n4.416748 0.000284 -0.000458\n-2.207727 8.944379 -2.624039\n-0.001515 -0.031176 14.283377\nLa Ni Ge\n11 4 6\ndirect\n0.905850 0.810364 0.216010 La\n0.858891 0.712199 0.649252 La\n0.214745 0.431556 0.100206 La\n0.548240 0.097006 0.125883 La\n0.336815 0.677762 0.407614 La\n0.452839 0.903047 0.875025 La\n0.000531 0.999458 0.500639 La\n0.143959 0.287823 0.352104 La\n0.784580 0.568693 0.900290 La\n0.662104 0.322380 0.592877 La\n0.093870 0.188056 0.785596 La\n0.750514 0.506923 0.450736 Ni\n0.940009 0.878290 0.024630 Ni\n0.060367 0.119297 0.976599 Ni\n0.248181 0.496128 0.550780 Ni\n0.627801 0.255941 0.952487 Ge\n0.262335 0.522107 0.734250 Ge\n0.736405 0.476293 0.266540 Ge\n0.372632 0.744092 0.048752 Ge\n0.515381 0.028099 0.350566 Ge\n0.486544 0.971534 0.650689 Ge\n",
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{
"id": "mp-1204608",
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"structure_string": "Tb22 In12 Si8\n1.0\n-5.781712 5.781712 8.136129\n5.781712 -5.781712 8.136129\n5.781712 5.781712 -8.136129\nTb In Si\n22 12 8\ndirect\n0.684621 0.934760 0.250138 Tb\n0.684621 0.434483 0.749862 Tb\n0.934760 0.684621 0.250138 Tb\n0.434483 0.684621 0.749862 Tb\n0.315379 0.065240 0.749862 Tb\n0.315379 0.565517 0.250138 Tb\n0.065240 0.315379 0.749862 Tb\n0.565517 0.315379 0.250138 Tb\n0.899234 0.246526 0.347292 Tb\n0.899234 0.551941 0.652708 Tb\n0.246526 0.899234 0.347292 Tb\n0.551941 0.899234 0.652708 Tb\n0.100766 0.753474 0.652708 Tb\n0.100766 0.448059 0.347292 Tb\n0.753474 0.100766 0.652708 Tb\n0.448059 0.100766 0.347292 Tb\n0.332743 0.332743 0.665485 Tb\n0.667257 0.667257 0.334515 Tb\n0.332743 0.667257 0.000000 Tb\n0.667257 0.332743 0.000000 Tb\n0.832008 0.832008 0.000000 Tb\n0.167992 0.167992 0.000000 Tb\n0.033773 0.033773 0.410593 In\n0.623180 0.623180 0.589407 In\n0.033773 0.623180 0.000000 In\n0.623180 0.033773 0.000000 In\n0.966227 0.966227 0.589407 In\n0.376820 0.376820 0.410593 In\n0.966227 0.376820 0.000000 In\n0.376820 0.966227 0.000000 In\n0.129290 0.129290 0.258580 In\n0.870710 0.870710 0.741420 In\n0.129290 0.870710 0.000000 In\n0.870710 0.129290 0.000000 In\n0.153610 0.500000 0.653610 Si\n0.846390 0.500000 0.346390 Si\n0.500000 0.846390 0.346390 Si\n0.500000 0.153610 0.653610 Si\n0.617054 0.617054 0.000000 Si\n0.382946 0.382946 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n",
"nsites": 42,
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"elements": [
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],
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"volume": 1087.9043831242454,
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"formula_full": "Tb22 In12 Si8",
"formula_reduced": "Tb11(In3Si2)2",
"formula_anonymous": "A4B6C11",
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"updated_at": "2021-11-28T01:34:54.716000Z",
"spacegroup": 139
},
{
"id": "mp-679944",
"created_at": "2022-09-04T14:43:39.694865Z",
"structure_string": "Li16 Re24 S44\n1.0\n9.661252 0.000000 0.000000\n0.000000 11.902771 0.000000\n0.000000 0.000000 14.203829\nLi Re S\n16 24 44\ndirect\n0.978205 0.356306 0.778886 Li\n0.521795 0.856306 0.778886 Li\n0.978205 0.856306 0.721114 Li\n0.667951 0.352193 0.344283 Li\n0.832049 0.852193 0.344283 Li\n0.667951 0.852193 0.155717 Li\n0.832049 0.352193 0.155717 Li\n0.478205 0.643694 0.278886 Li\n0.021795 0.643694 0.221114 Li\n0.167951 0.647807 0.844283 Li\n0.332049 0.147807 0.844283 Li\n0.521795 0.356306 0.721114 Li\n0.021795 0.143694 0.278886 Li\n0.332049 0.647807 0.655717 Li\n0.167951 0.147807 0.655717 Li\n0.478205 0.143694 0.221114 Li\n0.645944 0.582185 0.053304 Re\n0.354056 0.917815 0.553304 Re\n0.891677 0.478176 0.608135 Re\n0.145944 0.417815 0.553304 Re\n0.570628 0.867947 0.449863 Re\n0.929372 0.867947 0.050137 Re\n0.108323 0.021824 0.108135 Re\n0.391677 0.021824 0.391865 Re\n0.070628 0.132053 0.949863 Re\n0.645944 0.082185 0.446696 Re\n0.608323 0.478176 0.891865 Re\n0.145944 0.917815 0.946696 Re\n0.354056 0.417815 0.946696 Re\n0.570628 0.367947 0.050137 Re\n0.429372 0.632053 0.949863 Re\n0.854056 0.082185 0.053304 Re\n0.854056 0.582185 0.446696 Re\n0.108323 0.521824 0.391865 Re\n0.429372 0.132053 0.550137 Re\n0.929372 0.367947 0.449863 Re\n0.070628 0.632053 0.550137 Re\n0.391677 0.521824 0.108135 Re\n0.891677 0.978176 0.891865 Re\n0.608323 0.978176 0.608135 Re\n0.250000 0.074999 0.250000 S\n0.167915 0.801616 0.625808 S\n0.667915 0.698384 0.374192 S\n0.701630 0.435172 0.504000 S\n0.527983 0.781469 0.600935 S\n0.664767 0.672757 0.903332 S\n0.335233 0.827243 0.403332 S\n0.164767 0.827243 0.096668 S\n0.701630 0.935172 0.996000 S\n0.527983 0.281469 0.899065 S\n0.098748 0.528138 0.696433 S\n0.972017 0.781469 0.899065 S\n0.832085 0.198384 0.374192 S\n0.750000 0.925001 0.750000 S\n0.664767 0.172757 0.596668 S\n0.598748 0.471862 0.196433 S\n0.901252 0.471862 0.303567 S\n0.598748 0.971862 0.303567 S\n0.798370 0.435172 0.996000 S\n0.201630 0.564828 0.004000 S\n0.901252 0.971862 0.196433 S\n0.401252 0.028138 0.696433 S\n0.164767 0.327243 0.403332 S\n0.167915 0.301616 0.874192 S\n0.750000 0.425001 0.750000 S\n0.401252 0.528138 0.803567 S\n0.835233 0.672757 0.596668 S\n0.798370 0.935172 0.504000 S\n0.298370 0.564828 0.496000 S\n0.332085 0.301616 0.625808 S\n0.335233 0.327243 0.096668 S\n0.667915 0.198384 0.125808 S\n0.250000 0.574999 0.250000 S\n0.332085 0.801616 0.874192 S\n0.972017 0.281469 0.600935 S\n0.027983 0.718531 0.399065 S\n0.472017 0.218531 0.399065 S\n0.098748 0.028138 0.803567 S\n0.201630 0.064828 0.496000 S\n0.298370 0.064828 0.004000 S\n0.835233 0.172757 0.903332 S\n0.832085 0.698384 0.125808 S\n0.027983 0.218531 0.100935 S\n0.472017 0.718531 0.100935 S\n",
"nsites": 84,
"nelements": 3,
"elements": [
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"Re",
"S"
],
"chemical_system": "Li-Re-S",
"density": 6.090501919595952,
"density_atomic": 0.05142713878634101,
"volume": 1633.3788342568712,
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"formula_full": "Li16 Re24 S44",
"formula_reduced": "Li4Re6S11",
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"energy": -595.3448751999999,
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"updated_at": "2021-11-28T01:36:13.936000Z",
"spacegroup": 56
},
{
"id": "mp-1197690",
"created_at": "2022-09-04T14:40:29.441997Z",
"structure_string": "K10 Pt8 N18 O48\n1.0\n10.124918 0.000000 0.000000\n3.201208 9.871790 0.000000\n3.968700 4.016681 14.464519\nK Pt N O\n10 8 18 48\ndirect\n0.903509 0.367160 0.443036 K\n0.096491 0.632840 0.556964 K\n0.722793 0.364809 0.715997 K\n0.277207 0.635191 0.284003 K\n0.905734 0.837190 0.966787 K\n0.094266 0.162810 0.033213 K\n0.638725 0.625194 0.869943 K\n0.361275 0.374806 0.130057 K\n0.639165 0.041253 0.378463 K\n0.360835 0.958747 0.621537 K\n0.564798 0.701163 0.378746 Pt\n0.435202 0.298837 0.621254 Pt\n0.846795 0.763343 0.262613 Pt\n0.153205 0.236657 0.737387 Pt\n0.558873 0.890060 0.167653 Pt\n0.441127 0.109940 0.832347 Pt\n0.714974 0.569103 0.209872 Pt\n0.285026 0.430897 0.790128 Pt\n0.626108 0.183405 0.582039 N\n0.373892 0.816595 0.417961 N\n0.623359 0.682385 0.497018 N\n0.376641 0.317615 0.502982 N\n0.926669 0.741697 0.372227 N\n0.073331 0.258303 0.627773 N\n0.915355 0.933648 0.189176 N\n0.084645 0.066352 0.810824 N\n0.615805 0.066549 0.091048 N\n0.384195 0.933451 0.908952 N\n0.646727 0.012167 0.823421 N\n0.353273 0.987833 0.176579 N\n0.657216 0.383499 0.279924 N\n0.342784 0.616501 0.720076 N\n0.661517 0.579826 0.088290 N\n0.338483 0.420174 0.911710 N\n0.916431 0.454693 0.168196 N\n0.083569 0.545307 0.831804 N\n0.762849 0.764059 0.154860 O\n0.237151 0.235941 0.845140 O\n0.523793 0.699349 0.254645 O\n0.476207 0.300651 0.745355 O\n0.761112 0.589809 0.326610 O\n0.238888 0.410191 0.673390 O\n0.733040 0.223174 0.578344 O\n0.266960 0.776826 0.421656 O\n0.638661 0.071302 0.563268 O\n0.361339 0.928698 0.436732 O\n0.601040 0.785097 0.528706 O\n0.398960 0.214903 0.471294 O\n0.688598 0.562533 0.537671 O\n0.311402 0.437467 0.462329 O\n0.988284 0.375535 0.598712 O\n0.011716 0.624465 0.401288 O\n0.894215 0.833145 0.415003 O\n0.105785 0.166855 0.584997 O\n0.979203 0.934825 0.108198 O\n0.020797 0.065175 0.891802 O\n0.891417 0.037603 0.219662 O\n0.108583 0.962397 0.780338 O\n0.673386 0.073746 0.008606 O\n0.326614 0.926254 0.991394 O\n0.598093 0.163960 0.126571 O\n0.401907 0.836040 0.873429 O\n0.689719 0.881278 0.854460 O\n0.310281 0.118722 0.145540 O\n0.733109 0.086555 0.790791 O\n0.266891 0.913445 0.209209 O\n0.546977 0.363835 0.271087 O\n0.453023 0.636165 0.728913 O\n0.734816 0.294925 0.333956 O\n0.265184 0.705075 0.666044 O\n0.551042 0.553767 0.086098 O\n0.448958 0.446233 0.913902 O\n0.743882 0.620603 0.016645 O\n0.256118 0.379397 0.983355 O\n0.983446 0.520151 0.813445 O\n0.016554 0.479849 0.186555 O\n0.930011 0.366564 0.126653 O\n0.069989 0.633436 0.873347 O\n0.859200 0.840999 0.656319 O\n0.140800 0.159001 0.343681 O\n0.811026 0.736711 0.677798 O\n0.188974 0.263289 0.322202 O\n0.761524 0.318785 0.901341 O\n0.238476 0.681215 0.098659 O\n",
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"formula_full": "K10 Pt8 N18 O48",
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},
{
"id": "mp-1228592",
"created_at": "2022-09-04T14:40:23.019349Z",
"structure_string": "Ba4 Nd5 Cu9 O22\n1.0\n3.908420 0.000000 0.000000\n0.000000 11.712357 0.000000\n0.000000 3.907873 11.678940\nBa Nd Cu O\n4 5 9 22\ndirect\n0.500000 0.274088 0.183859 Ba\n0.500000 0.603617 0.181865 Ba\n0.500000 0.396383 0.818135 Ba\n0.500000 0.725912 0.816141 Ba\n0.500000 0.835987 0.494001 Nd\n0.500000 0.500000 0.500000 Nd\n0.500000 0.164013 0.505999 Nd\n0.500000 0.949108 0.152965 Nd\n0.500000 0.050892 0.847035 Nd\n0.000000 0.050585 0.345967 Cu\n0.000000 0.719786 0.344898 Cu\n0.000000 0.382066 0.351765 Cu\n0.000000 0.949415 0.654033 Cu\n0.000000 0.617934 0.648235 Cu\n0.000000 0.280214 0.655102 Cu\n0.000000 0.835400 0.999900 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.164600 0.000100 Cu\n0.000000 0.879850 0.361895 O\n0.000000 0.543977 0.368890 O\n0.000000 0.207680 0.374392 O\n0.500000 0.043522 0.367133 O\n0.500000 0.712600 0.366536 O\n0.500000 0.374803 0.373699 O\n0.000000 0.792320 0.625608 O\n0.000000 0.456023 0.631110 O\n0.000000 0.120150 0.638105 O\n0.500000 0.956478 0.632867 O\n0.500000 0.625197 0.626301 O\n0.500000 0.287400 0.633464 O\n0.000000 0.099016 0.164209 O\n0.000000 0.792040 0.163834 O\n0.000000 0.445834 0.160465 O\n0.000000 0.900984 0.835791 O\n0.000000 0.554166 0.839535 O\n0.000000 0.207960 0.836166 O\n0.500000 0.157308 0.000103 O\n0.500000 0.500000 0.000000 O\n0.500000 0.842692 0.999897 O\n0.000000 0.000000 0.000000 O\n",
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{
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{
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.60986577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998616,
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"updated_at": "2021-11-28T01:36:55.999000Z",
"spacegroup": 2
},
{
"id": "mp-570692",
"created_at": "2022-09-04T14:48:15.188043Z",
"structure_string": "In5 B4 Ir9\n1.0\n2.822810 -4.889250 0.000000\n2.822810 4.889250 0.000000\n0.000000 0.000000 10.413263\nIn B Ir\n5 4 9\ndirect\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.656590 In\n0.000000 0.000000 0.343410 In\n0.333333 0.666667 0.500000 In\n0.666667 0.333333 0.146246 B\n0.333333 0.666667 0.853754 B\n0.666667 0.333333 0.853754 B\n0.333333 0.666667 0.146246 B\n0.000000 0.481172 0.274803 Ir\n0.481172 0.000000 0.725197 Ir\n0.481172 0.000000 0.274803 Ir\n0.000000 0.481467 0.000000 Ir\n0.518828 0.518828 0.725197 Ir\n0.000000 0.481172 0.725197 Ir\n0.518533 0.518533 0.000000 Ir\n0.481467 0.000000 0.000000 Ir\n0.518828 0.518828 0.274803 Ir\n",
"nsites": 18,
"nelements": 3,
"elements": [
"In",
"B",
"Ir"
],
"chemical_system": "B-In-Ir",
"density": 13.5604645099213,
"density_atomic": 0.06262269886056228,
"volume": 287.43571145151986,
"volume_molar": 9.616546187843314,
"formula_full": "In5 B4 Ir9",
"formula_reduced": "In5B4Ir9",
"formula_anonymous": "A4B5C9",
"energy": -123.89513929999998,
"energy_per_atom": -6.883063294444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.89513929999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.941000Z",
"spacegroup": 189
},
{
"id": "mp-1208372",
"created_at": "2022-09-04T14:41:19.002462Z",
"structure_string": "Tb9 Mg5 Ni4\n1.0\n10.939548 0.000000 0.000000\n0.000000 10.939548 0.000000\n0.000000 0.000000 3.647725\nTb Mg Ni\n9 5 4\ndirect\n0.324126 0.324126 0.500000 Tb\n0.675874 0.675874 0.500000 Tb\n0.324126 0.675874 0.500000 Tb\n0.675874 0.324126 0.500000 Tb\n0.000000 0.275790 0.500000 Tb\n0.000000 0.724210 0.500000 Tb\n0.275790 0.000000 0.500000 Tb\n0.724210 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.141924 0.000000 Mg\n0.500000 0.858076 0.000000 Mg\n0.141924 0.500000 0.000000 Mg\n0.858076 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.190355 0.190355 0.000000 Ni\n0.809645 0.809645 0.000000 Ni\n0.190355 0.809645 0.000000 Ni\n0.809645 0.190355 0.000000 Ni\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Tb",
"density": 6.796136350530465,
"density_atomic": 0.04123363849452235,
"volume": 436.53678543044884,
"volume_molar": 14.604922048778224,
"formula_full": "Tb9 Mg5 Ni4",
"formula_reduced": "Tb9Mg5Ni4",
"formula_anonymous": "A4B5C9",
"energy": -77.29296239,
"energy_per_atom": -4.294053466111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.29296239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0304591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.867000Z",
"spacegroup": 123
}
]
}