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{
"id": "mp-5756",
"created_at": "2022-09-04T14:42:51.453034Z",
"structure_string": "Cu6 P2 Se8\n1.0\n6.430702 0.000000 0.000000\n0.000000 6.729318 0.000000\n0.000000 0.000000 7.753373\nCu P Se\n6 2 8\ndirect\n0.009261 0.823504 0.253917 Cu\n0.509261 0.176496 0.246083 Cu\n0.509261 0.176496 0.753917 Cu\n0.009261 0.823504 0.746083 Cu\n0.997090 0.346527 0.000000 Cu\n0.497090 0.653473 0.500000 Cu\n0.499858 0.671987 0.000000 P\n0.999858 0.328013 0.500000 P\n0.358259 0.320598 0.500000 Se\n0.858259 0.679402 0.000000 Se\n0.874740 0.646701 0.500000 Se\n0.374740 0.353299 0.000000 Se\n0.382405 0.836603 0.243322 Se\n0.882405 0.163397 0.256678 Se\n0.882405 0.163397 0.743322 Se\n0.382405 0.836603 0.756678 Se\n",
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{
"id": "mp-1179949",
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"structure_string": "Na4 H4 O4\n1.0\n-3.169760 3.169586 3.396675\n3.169717 -3.169647 3.396690\n3.169663 3.169550 -3.396886\nNa H O\n4 4 4\ndirect\n0.000010 0.999956 0.000005 Na\n0.499939 0.499994 0.999970 Na\n0.499942 0.999958 0.499958 Na\n0.000015 0.499997 0.500068 Na\n0.002159 0.002157 0.499940 H\n0.998025 0.498030 0.000060 H\n0.497875 0.997878 0.000063 H\n0.502053 0.502049 0.499941 H\n0.858856 0.858856 0.499991 O\n0.141222 0.641222 0.000004 O\n0.641089 0.141086 0.000007 O\n0.358815 0.358816 0.499992 O\n",
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{
"id": "mp-1232058",
"created_at": "2022-09-04T14:42:51.455968Z",
"structure_string": "Nd8 Mg4 Se16\n1.0\n7.733391 0.000000 0.000000\n-0.044919 9.016146 0.000000\n-1.421292 -2.244120 13.429586\nNd Mg Se\n8 4 16\ndirect\n0.866489 0.299845 0.689353 Nd\n0.133511 0.700155 0.310647 Nd\n0.755014 0.132092 0.000481 Nd\n0.244986 0.867908 0.999519 Nd\n0.631266 0.443135 0.307759 Nd\n0.368734 0.556865 0.692241 Nd\n0.635088 0.960259 0.311747 Nd\n0.364912 0.039741 0.688253 Nd\n0.864843 0.799656 0.704181 Mg\n0.135157 0.200344 0.295819 Mg\n0.751444 0.620561 0.994002 Mg\n0.248556 0.379439 0.005998 Mg\n0.913619 0.358531 0.897197 Se\n0.086381 0.641469 0.102803 Se\n0.884377 0.839398 0.893971 Se\n0.115623 0.160602 0.106029 Se\n0.843196 0.220654 0.376417 Se\n0.156804 0.779346 0.623583 Se\n0.805098 0.719457 0.383742 Se\n0.194902 0.280543 0.616258 Se\n0.701534 0.014238 0.627452 Se\n0.298466 0.985762 0.372548 Se\n0.698812 0.548975 0.623378 Se\n0.301188 0.451025 0.376622 Se\n0.612994 0.892596 0.104168 Se\n0.387006 0.107404 0.895832 Se\n0.591556 0.412097 0.100174 Se\n0.408444 0.587903 0.899826 Se\n",
"nsites": 28,
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],
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"density": 4.459128336963432,
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"volume": 936.3830183982001,
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"formula_full": "Nd8 Mg4 Se16",
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{
"id": "mp-1176417",
"created_at": "2022-09-04T14:42:51.462624Z",
"structure_string": "Mn4 Te4 O12\n1.0\n5.502735 -0.000006 0.000019\n-0.000006 6.208070 -0.000002\n0.000027 -0.000003 7.879377\nMn Te O\n4 4 12\ndirect\n0.000490 0.500062 0.499929 Mn\n0.500177 0.000138 0.999634 Mn\n0.000234 0.500321 0.000276 Mn\n0.499817 0.000108 0.500347 Mn\n0.013666 0.990924 0.750005 Te\n0.486358 0.490925 0.750000 Te\n0.513719 0.508982 0.250002 Te\n0.986304 0.008981 0.250003 Te\n0.173592 0.436115 0.249994 O\n0.326307 0.936120 0.249977 O\n0.673584 0.063801 0.749976 O\n0.826318 0.563799 0.749996 O\n0.139913 0.176652 0.571536 O\n0.139878 0.176680 0.928424 O\n0.359966 0.676679 0.571542 O\n0.359963 0.676682 0.928428 O\n0.639915 0.323279 0.071516 O\n0.639882 0.323253 0.428452 O\n0.859962 0.823251 0.071515 O\n0.859956 0.823249 0.428448 O\n",
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"elements": [
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"volume": 269.1702663497081,
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"formula_full": "Mn4 Te4 O12",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:14.253000Z",
"spacegroup": 62
},
{
"id": "mp-1186972",
"created_at": "2022-09-04T14:42:51.466910Z",
"structure_string": "Sc3 Nb1\n1.0\n-2.229538 2.229538 4.455053\n2.229538 -2.229538 4.455053\n2.229538 2.229538 -4.455053\nSc Nb\n3 1\ndirect\n0.750000 0.250000 0.500000 Sc\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 4,
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"elements": [
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"density": 4.269832546431914,
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"formula_full": "Sc3 Nb1",
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"spacegroup": 139
},
{
"id": "mp-1212770",
"created_at": "2022-09-04T14:42:51.467408Z",
"structure_string": "H2 C18 N20 Cl14\n1.0\n9.396631 0.000000 -1.179834\n4.698315 -7.236083 -0.589917\n0.960216 0.000000 -17.680380\nH C N Cl\n2 18 20 14\ndirect\n0.315697 0.368607 0.750000 H\n0.684303 0.631393 0.250000 H\n0.436655 0.944353 0.799699 C\n0.563345 0.055647 0.200301 C\n0.618991 0.944353 0.700301 C\n0.381009 0.055647 0.299699 C\n0.661272 0.677456 0.750000 C\n0.338728 0.322544 0.250000 C\n0.229958 0.596672 0.679368 C\n0.770042 0.403328 0.320632 C\n0.173371 0.596672 0.820632 C\n0.826629 0.403328 0.179368 C\n0.211596 0.825348 0.602238 C\n0.788404 0.174652 0.397762 C\n0.963056 0.825348 0.897762 C\n0.036944 0.174652 0.102238 C\n0.237511 0.582286 0.553161 C\n0.762489 0.417714 0.446839 C\n0.180203 0.582286 0.946839 C\n0.819797 0.417714 0.053161 C\n0.523443 0.759898 0.803462 N\n0.476557 0.240102 0.196538 N\n0.716659 0.759898 0.696538 N\n0.283341 0.240102 0.303462 N\n0.256923 0.499396 0.879336 N\n0.743077 0.500604 0.120664 N\n0.243680 0.499396 0.620664 N\n0.756320 0.500604 0.379336 N\n0.222271 0.745009 0.538773 N\n0.777729 0.254991 0.461227 N\n0.032720 0.745009 0.961227 N\n0.967280 0.254991 0.038773 N\n0.476971 0.046059 0.750000 N\n0.523029 0.953941 0.250000 N\n0.213152 0.762400 0.673813 N\n0.786848 0.237600 0.326187 N\n0.024448 0.762400 0.826187 N\n0.975552 0.237600 0.173813 N\n0.244583 0.510834 0.750000 N\n0.755417 0.489166 0.250000 N\n0.717472 0.532764 0.975618 Cl\n0.282528 0.467236 0.024382 Cl\n0.749764 0.532764 0.524382 Cl\n0.250236 0.467236 0.475618 Cl\n0.779584 0.440831 0.750000 Cl\n0.220416 0.559169 0.250000 Cl\n0.768425 0.031283 0.911802 Cl\n0.231575 0.968717 0.088198 Cl\n0.200292 0.031283 0.588198 Cl\n0.799708 0.968717 0.411802 Cl\n0.681747 0.061568 0.634572 Cl\n0.318253 0.938432 0.365428 Cl\n0.256685 0.061568 0.865428 Cl\n0.743315 0.938432 0.134572 Cl\n",
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{
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"structure_string": "Ba4 Li1 Y2 Cu5 O14\n1.0\n3.924740 3.858420 0.000000\n-3.924740 3.858420 0.000000\n0.000000 3.854236 11.898700\nBa Li Y Cu O\n4 1 2 5 14\ndirect\n0.904849 0.404680 0.187255 Ba\n0.590667 0.092069 0.818074 Ba\n0.404680 0.904849 0.187255 Ba\n0.092069 0.590667 0.818074 Ba\n0.829572 0.829572 0.336831 Li\n0.750456 0.248805 0.497435 Y\n0.248805 0.750456 0.497435 Y\n0.998661 0.998661 0.002724 Cu\n0.498985 0.498985 0.999858 Cu\n0.176327 0.176327 0.646660 Cu\n0.676562 0.676562 0.645679 Cu\n0.311742 0.311742 0.371716 Cu\n0.736348 0.235849 0.001253 O\n0.546847 0.068129 0.380833 O\n0.422078 0.422078 0.155114 O\n0.065143 0.065143 0.381495 O\n0.235849 0.736348 0.001253 O\n0.936174 0.437673 0.621417 O\n0.068129 0.546847 0.380833 O\n0.081178 0.081178 0.844826 O\n0.921255 0.921255 0.161171 O\n0.438231 0.438231 0.623075 O\n0.549748 0.549748 0.381608 O\n0.437673 0.936174 0.621417 O\n0.582325 0.582325 0.842739 O\n0.937494 0.937494 0.623356 O\n",
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{
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"structure_string": "Li4 Cr2 Ni2 O8\n1.0\n-1.518593 2.428296 2.863943\n-0.576584 -7.135109 2.879700\n5.132331 -0.168535 0.000365\nLi Cr Ni O\n4 2 2 8\ndirect\n0.625922 0.874445 0.377437 Li\n0.125506 0.375277 0.875800 Li\n0.253275 0.748922 0.757615 Li\n0.745119 0.252017 0.238222 Li\n0.873188 0.626666 0.119677 Cr\n0.377592 0.125824 0.629441 Cr\n0.002503 0.998503 0.006488 Ni\n0.496103 0.500290 0.491908 Ni\n0.245680 0.226941 0.264347 O\n0.771246 0.757438 0.785043 O\n0.493168 0.006683 0.979635 O\n0.989556 0.508271 0.470819 O\n0.114700 0.885850 0.343534 O\n0.614843 0.383011 0.846697 O\n0.381959 0.618277 0.145606 O\n0.889642 0.111585 0.667731 O\n",
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"formula_full": "Li4 Cr2 Ni2 O8",
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{
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"structure_string": "Fe3 Co1 N1\n1.0\n3.675335 0.000000 0.000000\n0.000000 3.675335 0.000000\n0.000000 0.000000 3.675335\nFe Co N\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 N\n",
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"id": "mp-1040161",
"created_at": "2022-09-04T14:42:51.457230Z",
"structure_string": "Rb1 Li1 Mg30 O31\n1.0\n8.556477 0.000000 0.000000\n0.000000 8.613820 0.000000\n0.000000 0.000000 8.691571\nRb Li Mg O\n1 1 30 31\ndirect\n0.500000 0.007573 0.000000 Rb\n0.000000 0.026030 0.000000 Li\n0.000000 0.005627 0.500000 Mg\n0.500000 0.002041 0.500000 Mg\n0.000000 0.481205 0.000000 Mg\n0.500000 0.502141 0.000000 Mg\n0.000000 0.497225 0.500000 Mg\n0.500000 0.498709 0.500000 Mg\n0.242905 0.997403 0.249893 Mg\n0.757095 0.997403 0.249893 Mg\n0.242905 0.997403 0.750107 Mg\n0.757095 0.997403 0.750107 Mg\n0.248905 0.500878 0.249679 Mg\n0.751095 0.500878 0.249679 Mg\n0.248905 0.500878 0.750321 Mg\n0.751095 0.500878 0.750321 Mg\n0.267612 0.750838 0.000000 Mg\n0.732388 0.750838 0.000000 Mg\n0.252776 0.750642 0.500000 Mg\n0.747224 0.750642 0.500000 Mg\n0.245257 0.248938 0.000000 Mg\n0.754743 0.248938 0.000000 Mg\n0.250543 0.248381 0.500000 Mg\n0.749457 0.248381 0.500000 Mg\n0.000000 0.755549 0.271377 Mg\n0.500000 0.749141 0.256890 Mg\n0.000000 0.755549 0.728623 Mg\n0.500000 0.749141 0.743110 Mg\n0.000000 0.243494 0.248908 Mg\n0.500000 0.252832 0.253055 Mg\n0.000000 0.243494 0.751092 Mg\n0.500000 0.252832 0.746945 Mg\n0.500000 0.723717 0.000000 O\n0.000000 0.744693 0.500000 O\n0.500000 0.742708 0.500000 O\n0.000000 0.254037 0.000000 O\n0.500000 0.283034 0.000000 O\n0.000000 0.255013 0.500000 O\n0.500000 0.255845 0.500000 O\n0.245630 0.748448 0.247940 O\n0.754370 0.748448 0.247940 O\n0.245630 0.748448 0.752060 O\n0.754370 0.748448 0.752060 O\n0.249253 0.249547 0.246164 O\n0.750747 0.249547 0.246164 O\n0.249253 0.249547 0.753836 O\n0.750747 0.249547 0.753836 O\n0.211852 0.980226 0.000000 O\n0.788148 0.980226 0.000000 O\n0.245902 0.999295 0.500000 O\n0.754098 0.999295 0.500000 O\n0.237138 0.510182 0.000000 O\n0.762862 0.510182 0.000000 O\n0.247311 0.499567 0.500000 O\n0.752689 0.499567 0.500000 O\n0.000000 0.997928 0.265408 O\n0.500000 0.996666 0.278176 O\n0.000000 0.997928 0.734592 O\n0.500000 0.996666 0.721824 O\n0.000000 0.507080 0.245135 O\n0.500000 0.501888 0.254555 O\n0.000000 0.507080 0.754865 O\n0.500000 0.501888 0.745445 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Rb",
"density": 3.4152610941322066,
"density_atomic": 0.09834481953808849,
"volume": 640.6031379782073,
"volume_molar": 6.123495663813439,
"formula_full": "Rb1 Li1 Mg30 O31",
"formula_reduced": "RbLiMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -385.46517471,
"energy_per_atom": -6.118494836666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.16817471,
"band_gap": 2.2672,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.419000Z",
"spacegroup": 25
},
{
"id": "mp-1194100",
"created_at": "2022-09-04T14:42:51.545394Z",
"structure_string": "Mn12 O16\n1.0\n-3.168957 0.000000 0.000000\n0.000000 0.000000 -12.023490\n0.000000 -10.829455 0.000000\nMn O\n12 16\ndirect\n0.248626 0.250000 0.555294 Mn\n0.751374 0.750000 0.444706 Mn\n0.248626 0.750000 0.944706 Mn\n0.751374 0.250000 0.055294 Mn\n0.745526 0.465627 0.623767 Mn\n0.254474 0.965627 0.376233 Mn\n0.745526 0.534373 0.876233 Mn\n0.254474 0.034373 0.123767 Mn\n0.254474 0.534373 0.376233 Mn\n0.745526 0.034373 0.623767 Mn\n0.254474 0.465627 0.123767 Mn\n0.745526 0.965627 0.876233 Mn\n0.242514 0.500000 0.750000 O\n0.757486 0.000000 0.250000 O\n0.757486 0.500000 0.250000 O\n0.242514 0.000000 0.750000 O\n0.748689 0.250000 0.645800 O\n0.251311 0.750000 0.354200 O\n0.748689 0.750000 0.854200 O\n0.251311 0.250000 0.145800 O\n0.247721 0.404634 0.517412 O\n0.752279 0.904634 0.482588 O\n0.247721 0.595366 0.982588 O\n0.752279 0.095366 0.017412 O\n0.752279 0.595366 0.482588 O\n0.247721 0.095366 0.517412 O\n0.752279 0.404634 0.017412 O\n0.247721 0.904634 0.982588 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 3.683272828814417,
"density_atomic": 0.06785854409166733,
"volume": 412.6230583753159,
"volume_molar": 8.874550494135176,
"formula_full": "Mn12 O16",
"formula_reduced": "Mn3O4",
"formula_anonymous": "A3B4",
"energy": -240.2880031,
"energy_per_atom": -8.581714396428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.2800031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.9992221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.209000Z",
"spacegroup": 63
}
]
}