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{
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{
"id": "mp-625789",
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"structure_string": "Sn12 H8 O16\n1.0\n5.982760 5.870498 0.000000\n-5.982760 5.870498 0.000000\n0.000000 0.822957 9.599643\nSn H O\n12 8 16\ndirect\n0.611307 0.706029 0.513020 Sn\n0.866527 0.225932 0.032906 Sn\n0.352173 0.249894 0.450593 Sn\n0.115707 0.785828 0.995604 Sn\n0.225932 0.866527 0.532906 Sn\n0.706029 0.611307 0.013020 Sn\n0.785828 0.115707 0.495604 Sn\n0.249894 0.352173 0.950593 Sn\n0.546600 0.971588 0.231637 Sn\n0.995458 0.506345 0.265841 Sn\n0.506345 0.995458 0.765841 Sn\n0.971588 0.546600 0.731637 Sn\n0.822830 0.822680 0.255496 H\n0.672740 0.340283 0.248738 H\n0.246720 0.025181 0.275899 H\n0.293458 0.569371 0.137195 H\n0.340283 0.672740 0.748738 H\n0.822680 0.822830 0.755496 H\n0.569371 0.293458 0.637195 H\n0.025181 0.246720 0.775899 H\n0.750647 0.873653 0.324956 O\n0.747908 0.402999 0.181506 O\n0.205054 0.075964 0.359460 O\n0.217404 0.646645 0.169988 O\n0.402999 0.747908 0.681506 O\n0.873653 0.750647 0.824956 O\n0.646645 0.217404 0.669988 O\n0.075964 0.205054 0.859460 O\n0.435417 0.828444 0.402886 O\n0.070076 0.340626 0.113903 O\n0.579415 0.168128 0.365728 O\n0.908734 0.691311 0.118639 O\n0.340626 0.070076 0.613903 O\n0.828444 0.435417 0.902886 O\n0.691311 0.908734 0.618639 O\n0.168128 0.579415 0.865728 O\n",
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{
"id": "mp-1025218",
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"structure_string": "Si1 Pt5 Pb1\n1.0\n4.030601 0.000000 0.000000\n0.000000 4.030601 0.000000\n0.000000 0.000000 7.299561\nSi Pt Pb\n1 5 1\ndirect\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.696929 Pt\n0.000000 0.500000 0.696929 Pt\n0.500000 0.000000 0.303071 Pt\n0.000000 0.500000 0.303071 Pt\n0.500000 0.500000 0.000000 Pb\n",
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"formula_full": "Si1 Pt5 Pb1",
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{
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"structure_string": "Sb8 I36 N12\n1.0\n8.111898 0.000000 0.000000\n0.000000 14.004825 0.000000\n0.000000 13.678950 19.200163\nSb I N\n8 36 12\ndirect\n0.994195 0.513036 0.655623 Sb\n0.505805 0.513036 0.155623 Sb\n0.005805 0.486964 0.344377 Sb\n0.494195 0.486964 0.844377 Sb\n0.980866 0.991108 0.845117 Sb\n0.519134 0.991108 0.345117 Sb\n0.019134 0.008892 0.154883 Sb\n0.480866 0.008892 0.654883 Sb\n0.793168 0.465574 0.575608 I\n0.706832 0.465574 0.075608 I\n0.206832 0.534426 0.424392 I\n0.293168 0.534426 0.924392 I\n0.291711 0.541199 0.584744 I\n0.208289 0.541199 0.084744 I\n0.708289 0.458801 0.415256 I\n0.791711 0.458801 0.915256 I\n0.172278 0.554059 0.754338 I\n0.327722 0.554059 0.254338 I\n0.827722 0.445941 0.245662 I\n0.672278 0.445941 0.745662 I\n0.100777 0.251560 0.750392 I\n0.399223 0.251560 0.250392 I\n0.899223 0.748440 0.249608 I\n0.600777 0.748440 0.749608 I\n0.910018 0.752555 0.577900 I\n0.589982 0.752555 0.077900 I\n0.089982 0.247445 0.422100 I\n0.410018 0.247445 0.922100 I\n0.814877 0.044708 0.713584 I\n0.685123 0.044708 0.213584 I\n0.185123 0.955292 0.286416 I\n0.314877 0.955292 0.786416 I\n0.693052 0.042426 0.889032 I\n0.806948 0.042426 0.389032 I\n0.306948 0.957574 0.110968 I\n0.193052 0.957574 0.610968 I\n0.197341 0.965175 0.948051 I\n0.302659 0.965175 0.448051 I\n0.802659 0.034825 0.051949 I\n0.697341 0.034825 0.551949 I\n0.915831 0.748357 0.921506 I\n0.584169 0.748357 0.421506 I\n0.084169 0.251643 0.078494 I\n0.415831 0.251643 0.578494 I\n0.024478 0.758534 0.775089 N\n0.475522 0.758534 0.275089 N\n0.975522 0.241466 0.224911 N\n0.524478 0.241466 0.724911 N\n0.969257 0.258430 0.889757 N\n0.530743 0.258430 0.389757 N\n0.030743 0.741570 0.110243 N\n0.469257 0.741570 0.610243 N\n0.019645 0.752285 0.435561 N\n0.480355 0.752285 0.935561 N\n0.980355 0.247715 0.564439 N\n0.519645 0.247715 0.064439 N\n",
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"spacegroup": 14
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{
"id": "mp-1192215",
"created_at": "2022-09-04T14:48:15.636788Z",
"structure_string": "Cs4 V4 F16\n1.0\n6.704500 0.000000 0.000000\n0.000000 7.937458 0.000000\n0.000000 0.000000 7.938908\nCs V F\n4 4 16\ndirect\n0.539755 0.500000 0.500000 Cs\n0.460245 0.000000 0.000000 Cs\n0.496200 0.500000 0.000000 Cs\n0.503800 0.000000 0.500000 Cs\n0.000000 0.250000 0.250000 V\n0.000000 0.750000 0.250000 V\n0.000000 0.250000 0.750000 V\n0.000000 0.750000 0.750000 V\n0.969911 0.500000 0.285201 F\n0.969911 0.500000 0.714799 F\n0.030089 0.000000 0.214799 F\n0.030089 0.000000 0.785201 F\n0.968626 0.213802 0.500000 F\n0.968626 0.786198 0.500000 F\n0.031374 0.286198 0.000000 F\n0.031374 0.713802 0.000000 F\n0.714179 0.233318 0.228088 F\n0.714179 0.766682 0.228088 F\n0.714179 0.233318 0.771912 F\n0.714179 0.766682 0.771912 F\n0.285821 0.266682 0.271912 F\n0.285821 0.733318 0.271912 F\n0.285821 0.266682 0.728088 F\n0.285821 0.733318 0.728088 F\n",
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"volume": 422.4823834359602,
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"formula_full": "Cs4 V4 F16",
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{
"id": "mp-1094149",
"created_at": "2022-09-04T14:48:15.689343Z",
"structure_string": "Na1 Ti2 Bi1 O6\n1.0\n2.746278 5.397791 0.000000\n-2.746278 5.397791 0.000000\n0.000000 2.120511 5.223493\nNa Ti Bi O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.231587 0.231587 0.399649 Ti\n0.768413 0.768413 0.600351 Ti\n0.000000 0.000000 0.000000 Bi\n0.176762 0.176762 0.146652 O\n0.823238 0.823238 0.853348 O\n0.121622 0.622619 0.350917 O\n0.377381 0.878378 0.649083 O\n0.878378 0.377381 0.649083 O\n0.622619 0.121622 0.350917 O\n",
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"elements": [
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"Bi",
"O"
],
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"volume": 154.864393283633,
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{
"id": "mp-1227511",
"created_at": "2022-09-04T14:48:15.637827Z",
"structure_string": "Ca4 Ce4 Mn4 O16\n1.0\n-2.715678 2.715678 12.618295\n2.715678 -2.715678 12.618295\n2.715678 2.715678 -12.618295\nCa Ce Mn O\n4 4 4 16\ndirect\n0.323938 0.323938 0.000000 Ca\n0.073938 0.573938 0.500000 Ca\n0.426062 0.926062 0.500000 Ca\n0.676062 0.676062 0.000000 Ca\n0.821303 0.821303 0.000000 Ce\n0.571303 0.071303 0.500000 Ce\n0.928697 0.428697 0.500000 Ce\n0.178697 0.178697 0.000000 Ce\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.414032 0.414032 0.000000 O\n0.908684 0.908684 0.000000 O\n0.164032 0.664032 0.500000 O\n0.658684 0.158684 0.500000 O\n0.841316 0.341316 0.500000 O\n0.335968 0.835968 0.500000 O\n0.091316 0.091316 0.000000 O\n0.585968 0.585968 0.000000 O\n0.935659 0.557188 0.989841 O\n0.054182 0.064341 0.621530 O\n0.695818 0.817348 0.510159 O\n0.814341 0.304182 0.121530 O\n0.307188 0.185659 0.489841 O\n0.182652 0.692812 0.878470 O\n0.567348 0.945818 0.010159 O\n0.442812 0.432652 0.378470 O\n",
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{
"id": "mp-1174643",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.415880 2.655627 0.000000\n-1.415880 2.655627 0.000000\n0.000000 1.443974 34.286731\nLi Mn Co O\n8 2 4 14\ndirect\n0.500000 0.500000 0.000000 Li\n0.068295 0.068295 0.144749 Li\n0.642436 0.642436 0.286031 Li\n0.202279 0.202279 0.431285 Li\n0.797721 0.797721 0.568715 Li\n0.357564 0.357564 0.713969 Li\n0.931705 0.931705 0.855251 Li\n0.500000 0.500000 0.500000 Li\n0.214707 0.214707 0.928086 Mn\n0.785293 0.785293 0.071914 Mn\n0.356723 0.356723 0.214792 Co\n0.926269 0.926269 0.356497 Co\n0.073731 0.073731 0.643503 Co\n0.643277 0.643277 0.785208 Co\n0.836088 0.836088 0.961828 O\n0.407777 0.407777 0.105502 O\n0.984534 0.984534 0.246317 O\n0.565782 0.565782 0.385909 O\n0.138128 0.138128 0.536959 O\n0.703542 0.703542 0.675504 O\n0.269796 0.269796 0.817233 O\n0.163912 0.163912 0.038172 O\n0.730204 0.730204 0.182767 O\n0.296458 0.296458 0.324496 O\n0.861872 0.861872 0.463041 O\n0.434218 0.434218 0.614091 O\n0.015466 0.015466 0.753683 O\n0.592223 0.592223 0.894498 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
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"structure_string": "Li2 V8 P6 O24\n1.0\n3.355948 -7.515317 0.000000\n3.355948 7.515317 0.000000\n0.000000 0.000000 10.243521\nLi V P O\n2 8 6 24\ndirect\n0.024281 0.975719 0.252353 Li\n0.975719 0.024281 0.752353 Li\n0.630539 0.369461 0.440599 V\n0.047986 0.459130 0.250126 V\n0.540870 0.952014 0.250126 V\n0.633592 0.366408 0.062527 V\n0.369461 0.630539 0.940599 V\n0.459130 0.047986 0.750126 V\n0.952014 0.540870 0.750126 V\n0.366408 0.633592 0.562527 V\n0.184821 0.815179 0.462456 P\n0.477785 0.522215 0.204417 P\n0.185033 0.814967 0.036043 P\n0.815179 0.184821 0.962456 P\n0.522215 0.477785 0.704417 P\n0.814967 0.185033 0.536043 P\n0.319120 0.051964 0.424142 O\n0.948036 0.680880 0.424142 O\n0.279071 0.720929 0.388203 O\n0.783984 0.216016 0.386575 O\n0.236250 0.372626 0.250994 O\n0.627374 0.763750 0.250994 O\n0.576084 0.423916 0.252393 O\n0.783934 0.216066 0.111828 O\n0.278865 0.721135 0.111396 O\n0.319327 0.051895 0.074124 O\n0.948105 0.680673 0.074124 O\n0.488490 0.511510 0.052208 O\n0.051964 0.319120 0.924142 O\n0.680880 0.948036 0.924142 O\n0.720929 0.279071 0.888203 O\n0.216016 0.783984 0.886575 O\n0.423916 0.576084 0.752393 O\n0.372626 0.236250 0.750994 O\n0.763750 0.627374 0.750994 O\n0.216066 0.783934 0.611828 O\n0.721135 0.278865 0.611396 O\n0.680673 0.948105 0.574124 O\n0.051895 0.319327 0.574124 O\n0.511510 0.488490 0.552208 O\n",
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{
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"is_magnetic": false,
"total_magnetization": 0.016504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.629000Z",
"spacegroup": 225
},
{
"id": "mp-1079379",
"created_at": "2022-09-04T14:48:15.679801Z",
"structure_string": "Nb1 Br6 N2\n1.0\n0.000000 5.287009 5.287009\n5.287009 0.000000 5.287009\n5.287009 5.287009 0.000000\nNb Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.760111 0.760111 0.239889 Br\n0.239889 0.760111 0.239889 Br\n0.760111 0.239889 0.239889 Br\n0.239889 0.239889 0.760111 Br\n0.760111 0.239889 0.760111 Br\n0.239889 0.760111 0.760111 Br\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Nb",
"Br",
"N"
],
"chemical_system": "Br-N-Nb",
"density": 3.372787410243568,
"density_atomic": 0.030449654180735638,
"volume": 295.5698592364955,
"volume_molar": 19.77736996372847,
"formula_full": "Nb1 Br6 N2",
"formula_reduced": "Nb(Br3N)2",
"formula_anonymous": "AB2C6",
"energy": -34.65301627,
"energy_per_atom": -3.8503351411111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.72701627,
"band_gap": 0.0,
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"total_magnetization": 6.9992007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.025000Z",
"spacegroup": 225
},
{
"id": "mp-11690",
"created_at": "2022-09-04T14:48:15.684685Z",
"structure_string": "Tc4 P6\n1.0\n1.557341 6.204733 0.000000\n-1.557341 6.204733 0.000000\n0.000000 5.039740 7.510731\nTc P\n4 6\ndirect\n0.634479 0.634479 0.144560 Tc\n0.365521 0.365521 0.855440 Tc\n0.749929 0.749929 0.363290 Tc\n0.250071 0.250071 0.636710 Tc\n0.902257 0.902257 0.628598 P\n0.097743 0.097743 0.371402 P\n0.588653 0.588653 0.677937 P\n0.411347 0.411347 0.322063 P\n0.110358 0.110358 0.959852 P\n0.889642 0.889642 0.040148 P\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"P"
],
"chemical_system": "P-Tc",
"density": 6.610580735860987,
"density_atomic": 0.06889393346819153,
"volume": 145.1506612642029,
"volume_molar": 8.741177135401093,
"formula_full": "Tc4 P6",
"formula_reduced": "Tc2P3",
"formula_anonymous": "A2B3",
"energy": -79.2620539,
"energy_per_atom": -7.92620539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.2620539,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 3.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.404000Z",
"spacegroup": 12
},
{
"id": "mp-13870",
"created_at": "2022-09-04T14:48:15.688614Z",
"structure_string": "Ta2 Se4\n1.0\n13.641556 -1.746707 0.000000\n13.641556 1.746707 0.000000\n13.417902 0.000000 3.017108\nTa Se\n2 4\ndirect\n0.916830 0.916830 0.916830 Ta\n0.083127 0.083127 0.083127 Ta\n0.624154 0.624154 0.624154 Se\n0.457374 0.457374 0.457374 Se\n0.209498 0.209498 0.209498 Se\n0.375617 0.375617 0.375617 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
"Se"
],
"chemical_system": "Se-Ta",
"density": 7.827168366870945,
"density_atomic": 0.04172981193184091,
"volume": 143.78210018775204,
"volume_molar": 14.43126743498442,
"formula_full": "Ta2 Se4",
"formula_reduced": "TaSe2",
"formula_anonymous": "AB2",
"energy": -44.4088666,
"energy_per_atom": -7.401477766666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.5208666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:00.989000Z",
"spacegroup": 160
}
]
}