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{
"id": "mp-675369",
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"structure_string": "Na2 N2 O4\n1.0\n4.998063 0.000000 0.000000\n0.000000 4.544049 0.000000\n0.000000 0.390065 5.731496\nNa N O\n2 2 4\ndirect\n0.250000 0.252016 0.398683 Na\n0.750000 0.747984 0.601317 Na\n0.250000 0.269755 0.945359 N\n0.750000 0.730245 0.054641 N\n0.384903 0.756507 0.340249 O\n0.115097 0.756507 0.340249 O\n0.615097 0.243493 0.659751 O\n0.884903 0.243493 0.659751 O\n",
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{
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},
{
"id": "mp-674326",
"created_at": "2022-09-04T14:45:25.371490Z",
"structure_string": "K20 Nb10 Cl30\n1.0\n7.289030 0.603702 -0.499458\n0.377722 7.545136 -0.055156\n-2.902367 -0.370516 41.440676\nK Nb Cl\n20 10 30\ndirect\n0.197190 0.112141 0.172726 K\n0.944032 0.012135 0.556995 K\n0.036128 0.063320 0.357942 K\n-0.004404 0.008074 0.758176 K\n0.950018 0.969976 0.956655 K\n0.537609 0.518806 0.052638 K\n0.608627 0.566447 0.253268 K\n0.466458 0.534475 0.434609 K\n0.600956 0.529250 0.650947 K\n0.514336 0.497549 0.845672 K\n0.458497 0.497154 0.159044 K\n0.307457 0.452390 0.322507 K\n0.531083 0.567064 0.545160 K\n0.611202 0.514130 0.746478 K\n0.568145 0.527807 0.949196 K\n0.951066 0.018543 0.062393 K\n0.011530 0.096532 0.259498 K\n0.023316 0.095140 0.446632 K\n0.954338 0.002940 0.652440 K\n0.981083 0.977739 0.855519 K\n0.476342 0.040113 -0.000433 Nb\n0.718244 0.002545 0.154290 Nb\n0.588492 0.826572 0.356980 Nb\n0.444928 0.015399 0.605137 Nb\n0.496231 0.988360 0.789693 Nb\n0.973856 0.479561 0.114058 Nb\n0.778264 0.553086 0.359037 Nb\n0.011312 0.521985 0.504687 Nb\n0.107822 0.505712 0.728131 Nb\n0.035263 0.470908 0.913471 Nb\n0.254441 0.681653 0.897781 Cl\n0.300758 0.877030 0.034994 Cl\n0.342585 0.934583 0.308985 Cl\n0.369842 0.885976 0.400287 Cl\n0.358844 0.986224 0.544079 Cl\n0.366159 0.893294 0.655061 Cl\n0.248031 0.172058 0.816276 Cl\n0.263047 0.235668 0.954387 Cl\n0.743403 0.250466 0.113666 Cl\n0.777621 0.330951 0.309598 Cl\n0.799460 0.290228 0.500276 Cl\n0.786798 0.256577 0.903706 Cl\n0.878028 0.290498 0.703152 Cl\n0.745167 0.231224 0.199916 Cl\n0.730184 0.246727 0.002318 Cl\n0.658477 0.250025 0.595703 Cl\n0.688044 0.302403 0.390601 Cl\n0.716332 0.225699 0.800726 Cl\n0.664832 0.780421 0.195446 Cl\n0.737122 0.777806 0.009103 Cl\n0.743623 0.767997 0.601700 Cl\n0.848486 0.786113 0.403909 Cl\n0.777458 0.754537 0.798004 Cl\n0.768624 0.776189 0.109243 Cl\n0.844040 0.786786 0.317634 Cl\n0.856151 0.819568 0.491818 Cl\n0.860010 0.748741 0.703995 Cl\n0.774948 0.723560 0.897719 Cl\n0.253772 0.378564 0.235146 Cl\n0.148296 0.408582 0.386338 Cl\n",
"nsites": 60,
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"density": 2.039801653504829,
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"volume": 2258.731659004889,
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"formula_full": "K20 Nb10 Cl30",
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"spacegroup": 1
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{
"id": "mp-1097069",
"created_at": "2022-09-04T14:43:11.214811Z",
"structure_string": "Sc2 Tl1 Os1\n1.0\n-5.258155 6.260751 8.694462\n5.258155 -6.260751 8.694462\n5.258155 6.260751 -8.694462\nSc Tl Os\n2 1 1\ndirect\n0.000000 0.213417 0.213417 Sc\n0.000000 0.786583 0.786583 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Os\n",
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"density_atomic": 0.0034937954158291485,
"volume": 1144.8867274475826,
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"formula_full": "Sc2 Tl1 Os1",
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"spacegroup": 71
},
{
"id": "mp-1212039",
"created_at": "2022-09-04T14:48:18.548323Z",
"structure_string": "K8 Ce4 Br20\n1.0\n8.592887 0.000000 0.000000\n0.000000 9.347021 0.000000\n0.000000 0.000000 13.600957\nK Ce Br\n8 4 20\ndirect\n0.950155 0.005657 0.829170 K\n0.049845 0.994343 0.170830 K\n0.450155 0.994343 0.670830 K\n0.049845 0.505657 0.170830 K\n0.549845 0.005657 0.329170 K\n0.950155 0.494343 0.829170 K\n0.549845 0.494343 0.329170 K\n0.450155 0.505657 0.670830 K\n0.923165 0.750000 0.505865 Ce\n0.076835 0.250000 0.494135 Ce\n0.423165 0.250000 0.994135 Ce\n0.576835 0.750000 0.005865 Ce\n0.127128 0.750000 0.681038 Br\n0.872872 0.250000 0.318962 Br\n0.627128 0.250000 0.818962 Br\n0.372872 0.750000 0.181038 Br\n0.834774 0.043516 0.577693 Br\n0.165226 0.956484 0.422307 Br\n0.334774 0.956484 0.922307 Br\n0.165226 0.543516 0.422307 Br\n0.665226 0.043516 0.077693 Br\n0.834774 0.456484 0.577693 Br\n0.665226 0.456484 0.077693 Br\n0.334774 0.543516 0.922307 Br\n0.573892 0.750000 0.507050 Br\n0.426108 0.250000 0.492950 Br\n0.073892 0.250000 0.992950 Br\n0.926108 0.750000 0.007050 Br\n0.665186 0.750000 0.794390 Br\n0.334814 0.250000 0.205610 Br\n0.165186 0.250000 0.705610 Br\n0.834814 0.750000 0.294390 Br\n",
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"formula_full": "K8 Ce4 Br20",
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{
"id": "mp-884085",
"created_at": "2022-09-04T14:48:19.401291Z",
"structure_string": "Li4 Cu2 S4\n1.0\n3.947216 -3.971014 0.000000\n3.947216 3.971014 0.000000\n0.000000 0.000000 5.805958\nLi Cu S\n4 2 4\ndirect\n0.503278 0.003192 0.751686 Li\n0.003192 0.503278 0.751686 Li\n0.503278 0.003192 0.248314 Li\n0.003192 0.503278 0.248314 Li\n0.999197 0.999197 0.251421 Cu\n0.999197 0.999197 0.748579 Cu\n0.772597 0.772597 0.000000 S\n0.232628 0.775964 0.500000 S\n0.775964 0.232628 0.500000 S\n0.228144 0.228144 0.000000 S\n",
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{
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"structure_string": "Rb2 Cu1 F6\n1.0\n0.000000 4.317295 4.317295\n4.317295 0.000000 4.317295\n4.317295 4.317295 0.000000\nRb Cu F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Cu\n0.784666 0.215334 0.215334 F\n0.215334 0.784666 0.784666 F\n0.215334 0.784666 0.215334 F\n0.784666 0.215334 0.784666 F\n0.215334 0.215334 0.784666 F\n0.784666 0.784666 0.215334 F\n",
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{
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"structure_string": "Ho2 Ga1 Ag1\n1.0\n0.000000 3.604179 3.604179\n3.604179 0.000000 3.604179\n3.604179 3.604179 0.000000\nHo Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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{
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{
"id": "mp-754086",
"created_at": "2022-09-04T14:46:25.394484Z",
"structure_string": "Li4 Cu2 S4\n1.0\n3.944790 3.969715 -0.050622\n-0.004210 7.942027 -0.000605\n0.051385 -0.000349 5.805731\nLi Cu S\n4 2 4\ndirect\n0.006887 0.496722 0.762381 Li\n0.006775 0.996443 0.762379 Li\n0.010718 0.498688 0.261651 Li\n0.010755 0.990421 0.261605 Li\n0.498810 0.000574 0.262645 Cu\n0.499771 0.000072 0.765488 Cu\n0.045611 0.227190 0.510868 S\n0.509009 0.767372 0.012518 S\n0.508771 0.223688 0.012616 S\n0.956705 0.771629 0.513801 S\n",
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{
"id": "mp-1350658",
"created_at": "2022-09-04T14:40:18.500443Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.747294 0.000000 0.000000\n-1.898118 9.073497 0.000000\n-1.906452 -4.679185 7.830870\nLi V P H O\n2 4 8 4 32\ndirect\n0.652386 0.632639 0.460190 Li\n0.347322 0.369267 0.042225 Li\n0.499623 0.000752 0.248557 V\n0.005115 0.498360 0.499307 V\n0.985225 0.504001 0.996545 V\n0.502806 0.998408 0.755121 V\n0.732209 0.346770 0.259686 P\n0.730888 0.350156 0.754702 P\n0.772412 0.854882 0.643656 P\n0.772663 0.854386 0.146012 P\n0.234545 0.150760 0.355662 P\n0.232298 0.153099 0.852178 P\n0.262064 0.655679 0.740585 P\n0.260272 0.652527 0.240571 P\n0.486182 0.509028 0.757494 H\n0.489318 0.508464 0.254097 H\n0.012236 0.008938 0.486422 H\n0.011493 0.006476 0.984850 H\n0.947515 0.947642 0.116687 O\n0.648638 0.946224 0.172435 O\n0.356358 0.174833 0.010693 O\n0.312825 0.826498 0.224207 O\n0.843511 0.447626 0.628979 O\n0.851325 0.444358 0.133494 O\n0.685503 0.173088 0.271830 O\n0.643047 0.824096 0.492415 O\n0.558777 0.454697 0.680789 O\n0.553269 0.445415 0.182967 O\n0.350583 0.057151 0.325640 O\n0.185614 0.326376 0.190787 O\n0.185394 0.329222 0.695247 O\n0.950933 0.944920 0.622509 O\n0.863687 0.338239 0.930148 O\n0.862261 0.332922 0.431409 O\n0.138230 0.672195 0.566702 O\n0.137639 0.660324 0.067607 O\n0.052488 0.057252 0.376719 O\n0.826214 0.671543 0.809792 O\n0.808433 0.676225 0.305122 O\n0.651394 0.940741 0.676279 O\n0.441987 0.549463 0.822833 O\n0.445810 0.556831 0.315132 O\n0.363466 0.162231 0.518271 O\n0.323645 0.829751 0.729873 O\n0.156442 0.553412 0.871581 O\n0.148079 0.552240 0.363854 O\n0.679595 0.171007 0.775119 O\n0.637389 0.842101 0.980636 O\n0.352870 0.057059 0.828274 O\n0.053555 0.053482 0.875649 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.960621002002221,
"density_atomic": 0.09083124204071566,
"volume": 550.4713893220484,
"volume_molar": 6.630032381700273,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -211.24777392,
"energy_per_atom": -4.2249554784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.46377392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0570856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.605000Z",
"spacegroup": 1
},
{
"id": "mp-1111725",
"created_at": "2022-09-04T14:43:57.565122Z",
"structure_string": "Rb2 Sm1 Ag1 Cl6\n1.0\n0.000000 5.438192 5.438192\n5.438192 0.000000 5.438192\n5.438192 5.438192 0.000000\nRb Sm Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ag\n0.752626 0.247374 0.247374 Cl\n0.247374 0.247374 0.752626 Cl\n0.247374 0.752626 0.752626 Cl\n0.247374 0.752626 0.247374 Cl\n0.752626 0.247374 0.752626 Cl\n0.752626 0.752626 0.247374 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Sm",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Rb-Sm",
"density": 3.3136799014118874,
"density_atomic": 0.031088974335744493,
"volume": 321.65744331110074,
"volume_molar": 19.370664001211694,
"formula_full": "Rb2 Sm1 Ag1 Cl6",
"formula_reduced": "Rb2SmAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.24891489,
"energy_per_atom": -4.224891489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.56491489,
"band_gap": 3.7291,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.298000Z",
"spacegroup": 225
}
]
}