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{
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{
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{
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{
"id": "mp-1017487",
"created_at": "2022-09-04T14:43:13.297281Z",
"structure_string": "Ba2 La2 Mg12\n1.0\n5.444897 0.000000 0.000000\n0.000000 7.248243 0.000000\n0.000000 0.000000 12.089391\nBa La Mg\n2 2 12\ndirect\n0.500000 0.500000 0.834893 Ba\n0.500000 0.000000 0.334893 Ba\n0.500000 0.500000 0.340176 La\n0.500000 0.000000 0.840176 La\n0.500000 0.253462 0.082469 Mg\n0.500000 0.746538 0.082469 Mg\n0.000000 0.237835 0.928870 Mg\n0.000000 0.762165 0.928870 Mg\n0.000000 0.500000 0.156165 Mg\n0.000000 0.500000 0.646094 Mg\n0.500000 0.753462 0.582469 Mg\n0.500000 0.246538 0.582469 Mg\n0.000000 0.737835 0.428870 Mg\n0.000000 0.262165 0.428870 Mg\n0.000000 0.000000 0.656165 Mg\n0.000000 0.000000 0.146094 Mg\n",
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"formula_full": "Ba2 La2 Mg12",
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},
{
"id": "mp-625074",
"created_at": "2022-09-04T14:43:13.326102Z",
"structure_string": "Ni1 H2 O2\n1.0\n1.582425 2.738152 0.000000\n-1.582425 2.738152 0.000000\n0.000000 0.537188 4.701561\nNi H O\n1 2 2\ndirect\n0.048460 0.951540 0.000000 Ni\n0.780208 0.609140 0.579327 H\n0.390860 0.219792 0.420673 H\n0.738393 0.640969 0.783423 O\n0.359031 0.261607 0.216577 O\n",
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"updated_at": "2021-11-28T01:36:12.347000Z",
"spacegroup": 5
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{
"id": "mp-1209305",
"created_at": "2022-09-04T14:43:13.330907Z",
"structure_string": "Rb3 Yb1 P2 O8\n1.0\n2.925187 -5.066572 0.000000\n2.925187 5.066572 0.000000\n0.000000 0.000000 7.785453\nRb Yb P O\n3 1 2 8\ndirect\n0.333333 0.666667 0.701342 Rb\n0.666667 0.333333 0.298658 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Yb\n0.333333 0.666667 0.261081 P\n0.666667 0.333333 0.738919 P\n0.333333 0.666667 0.062285 O\n0.666667 0.333333 0.937715 O\n0.188167 0.811833 0.328214 O\n0.811833 0.188167 0.671786 O\n0.188167 0.376333 0.328214 O\n0.811833 0.623667 0.671786 O\n0.623667 0.811833 0.328214 O\n0.376333 0.188167 0.671786 O\n",
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"formula_full": "Rb3 Yb1 P2 O8",
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{
"id": "mp-1224695",
"created_at": "2022-09-04T14:43:13.340710Z",
"structure_string": "Gd1 Cu4 Pd1\n1.0\n4.512788 -2.509675 0.000000\n4.512788 2.509675 0.000000\n3.117095 0.000000 4.116727\nGd Cu Pd\n1 4 1\ndirect\n0.999320 0.999320 0.999320 Gd\n0.625659 0.127480 0.625659 Cu\n0.127480 0.625659 0.625659 Cu\n0.625659 0.625659 0.127480 Cu\n0.247284 0.247284 0.247284 Cu\n0.624597 0.624597 0.624597 Pd\n",
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"formula_full": "Gd1 Cu4 Pd1",
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{
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"created_at": "2022-09-04T14:43:14.218812Z",
"structure_string": "Mn1 Co1 N2\n1.0\n4.978242 -1.510716 0.000000\n4.978242 1.510716 0.000000\n4.519794 0.000000 2.576162\nMn Co N\n1 1 2\ndirect\n0.814111 0.814111 0.814111 Mn\n0.308944 0.308944 0.308944 Co\n0.934038 0.934038 0.934038 N\n0.438403 0.438403 0.438403 N\n",
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{
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"created_at": "2022-09-04T14:43:13.462600Z",
"structure_string": "Li7 Ti3 Si2 O12\n1.0\n4.256409 2.457329 0.000000\n-4.256409 2.457329 0.000000\n0.000000 1.638553 9.802412\nLi Ti Si O\n7 3 2 12\ndirect\n0.752976 0.752976 0.758246 Li\n0.000000 0.000000 0.000000 Li\n0.919424 0.591740 0.241838 Li\n0.408260 0.080576 0.758162 Li\n0.247024 0.247024 0.241754 Li\n0.591740 0.919424 0.241838 Li\n0.080576 0.408260 0.758162 Li\n0.500000 0.500000 0.500000 Ti\n0.833736 0.166264 0.500000 Ti\n0.166264 0.833736 0.500000 Ti\n0.666678 0.333322 0.000000 Si\n0.333322 0.666678 0.000000 Si\n0.874726 0.874726 0.373680 O\n0.033935 0.660605 0.898160 O\n0.792252 0.458315 0.623276 O\n0.592682 0.592682 0.101832 O\n0.541685 0.207748 0.376724 O\n0.966065 0.339395 0.101840 O\n0.407318 0.407318 0.898168 O\n0.125274 0.125274 0.626320 O\n0.660605 0.033935 0.898160 O\n0.458315 0.792252 0.623276 O\n0.339395 0.966065 0.101840 O\n0.207748 0.541685 0.376724 O\n",
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{
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"structure_string": "Sr2 Fe4 Se4 O2\n1.0\n-4.111316 -0.009309 0.000199\n0.002808 -0.005203 -6.706862\n-0.022458 -9.985357 -0.008297\nSr Fe Se O\n2 4 4 2\ndirect\n0.501461 0.998339 0.498806 Sr\n0.000149 0.001132 0.999985 Sr\n0.499265 0.373262 0.163675 Fe\n0.000819 0.629111 0.664997 Fe\n0.495164 0.369140 0.834937 Fe\n0.995216 0.627922 0.336833 Fe\n0.500703 0.747578 0.801745 Se\n0.500440 0.749130 0.200265 Se\n0.999046 0.251771 0.300063 Se\n0.002254 0.251951 0.698005 Se\n0.502529 0.218832 0.000206 O\n0.002956 0.781831 0.500482 O\n",
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{
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"structure_string": "Cd4 C8 S8 I8 N16\n1.0\n0.000000 -6.106356 0.000000\n-11.049409 0.000000 0.534441\n0.560182 0.000000 -16.126494\nCd C S I N\n4 8 8 8 16\ndirect\n0.541413 0.756619 0.321987 Cd\n0.041413 0.243381 0.178013 Cd\n0.458587 0.243381 0.678013 Cd\n0.958587 0.756619 0.821987 Cd\n0.423046 0.869503 0.165076 C\n0.923046 0.130497 0.334924 C\n0.576954 0.130497 0.834924 C\n0.076954 0.869503 0.665076 C\n0.603330 0.740706 0.616764 C\n0.103330 0.259294 0.883236 C\n0.396670 0.259294 0.383236 C\n0.896670 0.740706 0.116764 C\n0.480104 0.977603 0.255303 S\n0.980104 0.022397 0.244697 S\n0.519896 0.022397 0.744697 S\n0.019896 0.977603 0.755303 S\n0.486151 0.832726 0.483489 S\n0.986151 0.167274 0.016511 S\n0.513849 0.167274 0.516511 S\n0.013849 0.832726 0.983489 S\n0.128095 0.707874 0.426844 I\n0.628095 0.292126 0.073156 I\n0.871905 0.292126 0.573156 I\n0.371905 0.707874 0.926844 I\n0.767359 0.542215 0.346678 I\n0.267359 0.457785 0.153322 I\n0.232641 0.457785 0.653322 I\n0.732641 0.542215 0.846678 I\n0.415345 0.759770 0.190107 N\n0.915345 0.240230 0.309893 N\n0.584655 0.240230 0.809893 N\n0.084655 0.759770 0.690107 N\n0.398921 0.913203 0.093121 N\n0.898921 0.086797 0.406879 N\n0.601079 0.086797 0.906879 N\n0.101079 0.913203 0.593121 N\n0.597435 0.735359 0.690115 N\n0.097435 0.264641 0.809885 N\n0.402565 0.264641 0.309885 N\n0.902565 0.735359 0.190115 N\n0.632563 0.743662 0.537313 N\n0.132563 0.256338 0.962687 N\n0.367437 0.256338 0.462687 N\n0.867437 0.743662 0.037313 N\n",
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{
"id": "mp-1247385",
"created_at": "2022-09-04T14:43:13.368157Z",
"structure_string": "Co8 Sb4 N12\n1.0\n8.823583 -1.496452 0.048559\n-15.134839 7.841769 0.000000\n-0.146905 -0.283532 7.565407\nCo Sb N\n8 4 12\ndirect\n0.643587 0.084682 0.851935 Co\n0.356413 0.441095 0.648065 Co\n0.356413 0.915318 0.148065 Co\n0.643587 0.558905 0.351935 Co\n0.619237 0.984271 0.574841 Co\n0.380763 0.365034 0.925159 Co\n0.380763 0.015729 0.425159 Co\n0.619237 0.634966 0.074841 Co\n0.544590 0.342735 0.582870 Sb\n0.455410 0.798144 0.917130 Sb\n0.455410 0.657265 0.417130 Sb\n0.544590 0.201856 0.082870 Sb\n0.000000 0.637845 0.750000 N\n0.000000 0.362155 0.250000 N\n0.701238 0.136568 0.620531 N\n0.298762 0.435330 0.879469 N\n0.298762 0.863432 0.379469 N\n0.701238 0.564670 0.120531 N\n0.256594 0.953737 0.977717 N\n0.743406 0.697142 0.522283 N\n0.743406 0.046263 0.022283 N\n0.256594 0.302858 0.477717 N\n0.000000 0.102786 0.750000 N\n0.000000 0.897214 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"Sb",
"N"
],
"chemical_system": "Co-N-Sb",
"density": 5.308748126157255,
"density_atomic": 0.06810671452604303,
"volume": 352.3881627093133,
"volume_molar": 8.842212991638615,
"formula_full": "Co8 Sb4 N12",
"formula_reduced": "Co2SbN3",
"formula_anonymous": "AB2C3",
"energy": -166.21473397,
"energy_per_atom": -6.925613915416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.88273397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.788000Z",
"spacegroup": 15
}
]
}