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{
"id": "mp-25449",
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"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.741668 0.000000 0.000000\n0.000000 6.037613 0.000000\n0.000000 0.000000 10.102228\nLi Cu P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.022387 0.750000 0.281868 Cu\n0.477613 0.750000 0.781868 Cu\n0.977613 0.250000 0.718132 Cu\n0.522387 0.250000 0.218132 Cu\n0.574855 0.750000 0.096158 P\n0.925145 0.750000 0.596158 P\n0.425145 0.250000 0.903842 P\n0.074855 0.250000 0.403842 P\n0.749791 0.250000 0.901080 O\n0.212402 0.454982 0.333192 O\n0.712402 0.545018 0.166808 O\n0.787598 0.954982 0.666808 O\n0.287598 0.045018 0.833192 O\n0.787598 0.545018 0.666808 O\n0.287598 0.454982 0.833192 O\n0.212402 0.045018 0.333192 O\n0.250209 0.750000 0.098920 O\n0.750209 0.250000 0.401080 O\n0.712402 0.954982 0.166808 O\n0.249791 0.750000 0.598920 O\n0.698276 0.750000 0.952578 O\n0.301724 0.250000 0.047422 O\n0.198276 0.250000 0.547422 O\n0.801724 0.750000 0.452578 O\n",
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{
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"structure_string": "Ba10 Mg1 Mn6 O24 F2\n1.0\n0.000000 0.000000 -7.722247\n-5.358601 -9.477014 0.000000\n-5.334760 9.475537 0.000000\nBa Mg Mn O F\n10 1 6 24 2\ndirect\n0.503368 0.688702 0.348148 Ba\n0.990706 0.349003 0.647179 Ba\n0.509294 0.349003 0.647179 Ba\n0.996632 0.688702 0.348148 Ba\n0.750000 0.233363 0.984557 Ba\n0.750000 0.997621 0.222613 Ba\n0.750000 0.775506 0.765826 Ba\n0.250000 0.681192 0.002641 Ba\n0.250000 0.957580 0.834326 Ba\n0.250000 0.260495 0.247988 Ba\n0.250000 0.196559 0.761338 Mg\n0.750000 0.986875 0.603283 Mn\n0.750000 0.410429 0.362434 Mn\n0.750000 0.624245 0.032341 Mn\n0.250000 0.035633 0.379105 Mn\n0.250000 0.606613 0.633011 Mn\n0.250000 0.365856 0.013917 Mn\n0.750000 0.171072 0.681795 O\n0.750000 0.325214 0.458816 O\n0.750000 0.525742 0.847003 O\n0.250000 0.856702 0.312007 O\n0.250000 0.700425 0.547119 O\n0.250000 0.541903 0.179632 O\n0.750000 0.899933 0.417596 O\n0.750000 0.595177 0.472138 O\n0.750000 0.528257 0.117379 O\n0.250000 0.135352 0.566217 O\n0.250000 0.421960 0.523708 O\n0.250000 0.407167 0.837797 O\n0.573647 0.924095 0.652467 O\n0.571181 0.361046 0.253506 O\n0.575390 0.738643 0.098915 O\n0.074015 0.098325 0.331794 O\n0.075086 0.653319 0.746636 O\n0.085826 0.217033 0.914251 O\n0.425985 0.098325 0.331794 O\n0.424914 0.653319 0.746636 O\n0.414174 0.217033 0.914251 O\n0.926353 0.924095 0.652467 O\n0.928819 0.361046 0.253506 O\n0.924610 0.738643 0.098915 O\n0.541949 0.980648 0.986062 F\n0.958051 0.980648 0.986062 F\n",
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"formula_full": "Ba10 Mg1 Mn6 O24 F2",
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"spacegroup": 6
},
{
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"created_at": "2022-09-04T14:41:10.662275Z",
"structure_string": "Na6 C4 O12\n1.0\n1.852823 10.212040 0.000000\n-1.852823 10.212040 0.000000\n0.000000 1.945117 9.481176\nNa C O\n6 4 12\ndirect\n0.522520 0.181711 0.428837 Na\n0.477480 0.818289 0.571163 Na\n0.818289 0.477480 0.071163 Na\n0.181711 0.522520 0.928837 Na\n0.264421 0.735579 0.250000 Na\n0.735579 0.264421 0.750000 Na\n0.669101 0.134818 0.101335 C\n0.330899 0.865182 0.898665 C\n0.865182 0.330899 0.398665 C\n0.134818 0.669101 0.601335 C\n0.409737 0.707604 0.011539 O\n0.590263 0.292396 0.988461 O\n0.292396 0.590263 0.488461 O\n0.707604 0.409737 0.511539 O\n0.701661 0.140289 0.219780 O\n0.298339 0.859711 0.780220 O\n0.859711 0.298339 0.280220 O\n0.140289 0.701661 0.719780 O\n0.700653 0.983232 0.088181 O\n0.299347 0.016768 0.911819 O\n0.016768 0.299347 0.411819 O\n0.983232 0.700653 0.588181 O\n",
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{
"id": "mp-17927",
"created_at": "2022-09-04T14:41:10.665545Z",
"structure_string": "Ba4 Dy8 Te16\n1.0\n4.488724 0.000000 0.000000\n0.000000 13.822188 0.000000\n0.000000 0.000000 16.315293\nBa Dy Te\n4 8 16\ndirect\n0.750000 0.261172 0.830546 Ba\n0.250000 0.738828 0.169454 Ba\n0.750000 0.761172 0.669454 Ba\n0.250000 0.238828 0.330546 Ba\n0.250000 0.080602 0.596529 Dy\n0.750000 0.919398 0.403471 Dy\n0.250000 0.580602 0.903471 Dy\n0.750000 0.419398 0.096529 Dy\n0.750000 0.940503 0.890378 Dy\n0.250000 0.059497 0.109622 Dy\n0.750000 0.440503 0.609622 Dy\n0.250000 0.559497 0.390378 Dy\n0.250000 0.472775 0.215928 Te\n0.750000 0.527225 0.784072 Te\n0.250000 0.972775 0.284072 Te\n0.750000 0.027225 0.715928 Te\n0.250000 0.372706 0.971513 Te\n0.750000 0.627294 0.028487 Te\n0.250000 0.872706 0.528487 Te\n0.750000 0.127294 0.471513 Te\n0.250000 0.295046 0.660776 Te\n0.750000 0.704954 0.339224 Te\n0.250000 0.795046 0.839224 Te\n0.750000 0.204954 0.160776 Te\n0.750000 0.410152 0.423649 Te\n0.250000 0.589848 0.576351 Te\n0.750000 0.910152 0.076351 Te\n0.250000 0.089848 0.923649 Te\n",
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"elements": [
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"density": 6.382715455454888,
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"volume": 1012.2658269255408,
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"formula_full": "Ba4 Dy8 Te16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
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{
"id": "mp-1183077",
"created_at": "2022-09-04T14:41:12.548360Z",
"structure_string": "Ac2 Yb1 Mg1\n1.0\n0.000000 4.218669 4.218669\n4.218669 0.000000 4.218669\n4.218669 4.218669 0.000000\nAc Yb Mg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Mg\n",
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"density": 7.2028410422560585,
"density_atomic": 0.026638124277217814,
"volume": 150.16072296880864,
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"formula_full": "Ac2 Yb1 Mg1",
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"spacegroup": 225
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{
"id": "mp-1105272",
"created_at": "2022-09-04T14:41:10.668794Z",
"structure_string": "Sr4 Zn2 W2 O12\n1.0\n5.675283 0.000000 0.000000\n0.000000 5.736511 0.000000\n0.000000 5.749772 8.043358\nSr Zn W O\n4 2 2 12\ndirect\n0.012899 0.753356 0.250034 Sr\n0.487101 0.753356 0.750034 Sr\n0.987101 0.246644 0.749966 Sr\n0.512899 0.246644 0.249966 Sr\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.759506 0.749532 0.470271 O\n0.740494 0.749532 0.970271 O\n0.240494 0.250468 0.529729 O\n0.259506 0.250468 0.029729 O\n0.279396 0.787997 0.470035 O\n0.220604 0.787997 0.970035 O\n0.720604 0.212003 0.529965 O\n0.779396 0.212003 0.029965 O\n0.494716 0.681801 0.260983 O\n0.005284 0.681801 0.760983 O\n0.505284 0.318199 0.739017 O\n0.994716 0.318199 0.239017 O\n",
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"density": 6.601078424824463,
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"formula_full": "Sr4 Zn2 W2 O12",
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{
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"structure_string": "Lu6 Ge6 Ru4\n1.0\n2.116480 -5.315297 0.000000\n2.116480 5.315297 0.000000\n0.000000 0.000000 13.734134\nLu Ge Ru\n6 6 4\ndirect\n0.922802 0.077198 0.386400 Lu\n0.077198 0.922802 0.613600 Lu\n0.922802 0.077198 0.113600 Lu\n0.077198 0.922802 0.886400 Lu\n0.646458 0.353542 0.250000 Lu\n0.353542 0.646458 0.750000 Lu\n0.613647 0.386353 0.459249 Ge\n0.386353 0.613647 0.540751 Ge\n0.613647 0.386353 0.040751 Ge\n0.386353 0.613647 0.959249 Ge\n0.340450 0.659550 0.250000 Ge\n0.659550 0.340450 0.750000 Ge\n0.787512 0.212488 0.916255 Ru\n0.212488 0.787512 0.083745 Ru\n0.787512 0.212488 0.583745 Ru\n0.212488 0.787512 0.416255 Ru\n",
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"density": 10.155936965736842,
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{
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"structure_string": "La3 Ti2 N3 O4\n1.0\n-1.977456 1.977456 10.382151\n1.977456 -1.977456 10.382151\n1.977456 1.977456 -10.382151\nLa Ti N O\n3 2 3 4\ndirect\n0.000000 0.000000 0.000000 La\n0.182072 0.182072 0.000000 La\n0.817928 0.817928 0.000000 La\n0.406802 0.406802 0.000000 Ti\n0.593198 0.593198 0.000000 Ti\n0.500000 0.500000 0.000000 N\n0.099958 0.599958 0.500000 N\n0.400042 0.900042 0.500000 N\n0.294911 0.294911 0.000000 O\n0.705089 0.705089 0.000000 O\n0.604800 0.104800 0.500000 O\n0.895200 0.395200 0.500000 O\n",
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"formula_full": "La3 Ti2 N3 O4",
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{
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"created_at": "2022-09-04T14:41:10.672525Z",
"structure_string": "Ba10 Ce8 Zr2 O30\n1.0\n6.224794 0.000000 0.000000\n3.072885 5.420649 0.000000\n3.047100 1.798966 25.384865\nBa Ce Zr O\n10 8 2 30\ndirect\n0.956340 0.943109 0.650749 Ba\n0.356740 0.343265 0.449897 Ba\n0.155517 0.144517 0.049154 Ba\n0.756814 0.744709 0.247530 Ba\n0.554899 0.543046 0.852368 Ba\n0.643260 0.656735 0.550103 Ba\n0.043660 0.056891 0.349251 Ba\n0.844483 0.855483 0.950846 Ba\n0.445101 0.456954 0.147632 Ba\n0.243186 0.255291 0.752470 Ba\n0.898927 0.898731 0.803031 Ce\n0.299710 0.299958 0.600345 Ce\n0.700290 0.700042 0.399655 Ce\n0.101073 0.101269 0.196969 Ce\n0.500000 0.500000 0.000000 Ce\n0.599578 0.599425 0.701046 Ce\n0.000000 0.000000 0.500000 Ce\n0.400422 0.400575 0.298954 Ce\n0.800080 0.800630 0.099256 Zr\n0.199920 0.199370 0.900744 Zr\n0.972369 0.475088 0.658310 O\n0.374748 0.874294 0.458085 O\n0.159901 0.674373 0.057566 O\n0.777921 0.271394 0.256568 O\n0.555476 0.077574 0.859089 O\n0.426605 0.923935 0.642172 O\n0.825431 0.325879 0.441814 O\n0.635713 0.121195 0.044554 O\n0.224852 0.731412 0.241145 O\n0.036948 0.514888 0.845572 O\n0.174569 0.674121 0.558186 O\n0.573395 0.076065 0.357828 O\n0.364287 0.878805 0.955446 O\n0.963052 0.485112 0.154428 O\n0.775148 0.268588 0.758855 O\n0.625252 0.125706 0.541915 O\n0.027631 0.524912 0.341690 O\n0.840099 0.325627 0.942434 O\n0.444524 0.922426 0.140911 O\n0.222079 0.728606 0.743432 O\n0.681161 0.822357 0.751091 O\n0.075528 0.224691 0.550032 O\n0.475206 0.623108 0.349800 O\n0.880562 0.007261 0.147444 O\n0.285711 0.406327 0.948676 O\n0.924472 0.775309 0.449968 O\n0.318839 0.177643 0.248909 O\n0.714289 0.593673 0.051324 O\n0.119438 0.992739 0.852556 O\n0.524794 0.376892 0.650200 O\n",
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"formula_full": "Ba10 Ce8 Zr2 O30",
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{
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"structure_string": "Li6 Cu2 P2 C2 O14\n1.0\n6.270535 0.000000 0.000000\n0.000000 5.107660 0.000000\n0.000000 0.202723 8.454591\nLi Cu P C O\n6 2 2 2 14\ndirect\n0.506446 0.018987 0.000301 Li\n0.187459 0.446223 0.183653 Li\n0.430330 0.448032 0.508711 Li\n0.930330 0.551968 0.491289 Li\n0.687459 0.553777 0.816347 Li\n0.006446 0.981013 0.999699 Li\n0.751120 0.025654 0.274691 Cu\n0.251120 0.974346 0.725309 Cu\n0.248660 0.961641 0.338861 P\n0.748660 0.038359 0.661139 P\n0.738428 0.508070 0.129698 C\n0.238428 0.491930 0.870302 C\n0.723125 0.344526 0.015125 O\n0.760696 0.757000 0.092690 O\n0.062228 0.081721 0.235499 O\n0.445002 0.015229 0.230992 O\n0.736591 0.432747 0.276817 O\n0.212395 0.665904 0.370762 O\n0.272122 0.113786 0.492073 O\n0.772122 0.886214 0.507927 O\n0.712395 0.334096 0.629238 O\n0.236591 0.567253 0.723183 O\n0.945002 0.984771 0.769008 O\n0.562228 0.918279 0.764501 O\n0.260696 0.243000 0.907310 O\n0.223125 0.655474 0.984875 O\n",
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"elements": [
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],
"chemical_system": "C-Cu-Li-O-P",
"density": 2.93556706517994,
"density_atomic": 0.09601833452887712,
"volume": 270.7816181937691,
"volume_molar": 6.2718654614748255,
"formula_full": "Li6 Cu2 P2 C2 O14",
"formula_reduced": "Li3CuPCO7",
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"energy_uncorrected": -165.74940774,
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"total_magnetization": 1.9971669,
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"updated_at": "2021-11-28T01:35:18.340000Z",
"spacegroup": 4
},
{
"id": "mp-1045721",
"created_at": "2022-09-04T14:41:10.682381Z",
"structure_string": "Al1 Cr4 Cu3 O12\n1.0\n-3.664280 3.664280 3.664280\n3.664280 -3.664280 3.664280\n3.664280 3.664280 -3.664280\nAl Cr Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.302959 0.138773 0.835814 O\n0.697041 0.861227 0.164186 O\n0.697041 0.532855 0.835814 O\n0.467145 0.164186 0.302959 O\n0.164186 0.302959 0.467145 O\n0.835814 0.302959 0.138773 O\n0.861227 0.164186 0.697041 O\n0.835814 0.697041 0.532855 O\n0.302959 0.467145 0.164186 O\n0.532855 0.835814 0.697041 O\n0.164186 0.697041 0.861227 O\n0.138773 0.835814 0.302959 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Al-Cr-Cu-O",
"density": 5.211084836474456,
"density_atomic": 0.10162581648191257,
"volume": 196.80038687373903,
"volume_molar": 5.925798156880565,
"formula_full": "Al1 Cr4 Cu3 O12",
"formula_reduced": "AlCr4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -148.30878255000002,
"energy_per_atom": -7.415439127500001,
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"formation_energy": null,
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"energy_uncorrected": -132.06878255,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:08.573000Z",
"spacegroup": 204
},
{
"id": "mp-540872",
"created_at": "2022-09-04T14:41:08.632143Z",
"structure_string": "Ag4 Sb4 O12\n1.0\n0.000000 5.211863 5.211863\n5.211863 0.000000 5.211863\n5.211863 5.211863 0.000000\nAg Sb O\n4 4 12\ndirect\n0.625000 0.125000 0.125000 Ag\n0.125000 0.625000 0.125000 Ag\n0.125000 0.125000 0.625000 Ag\n0.125000 0.125000 0.125000 Ag\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.700650 0.700650 0.299350 O\n0.299350 0.299350 0.700650 O\n0.700650 0.299350 0.700650 O\n0.299350 0.700650 0.299350 O\n0.299350 0.700650 0.700650 O\n0.700650 0.299350 0.299350 O\n0.549350 0.549350 0.950650 O\n0.950650 0.950650 0.549350 O\n0.549350 0.950650 0.549350 O\n0.950650 0.549350 0.950650 O\n0.950650 0.549350 0.549350 O\n0.549350 0.950650 0.950650 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ag-O-Sb",
"density": 6.512697115240278,
"density_atomic": 0.07063517512883613,
"volume": 283.14504725897103,
"volume_molar": 8.525696650451877,
"formula_full": "Ag4 Sb4 O12",
"formula_reduced": "AgSbO3",
"formula_anonymous": "ABC3",
"energy": -115.67974362,
"energy_per_atom": -5.783987181,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -107.43574362,
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"updated_at": "2021-11-28T01:35:10.253000Z",
"spacegroup": 227
}
]
}