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{
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{
"id": "mp-1185117",
"created_at": "2022-09-04T14:40:00.996435Z",
"structure_string": "La3 Nb1\n1.0\n-2.469843 2.469843 4.803435\n2.469843 -2.469843 4.803435\n2.469843 2.469843 -4.803435\nLa Nb\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Nb\n",
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"formula_full": "La3 Nb1",
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{
"id": "mp-708992",
"created_at": "2022-09-04T14:40:01.005801Z",
"structure_string": "Al2 H40 C4 S4 N2 O28\n1.0\n10.764370 0.000000 0.000000\n0.000000 6.474398 0.000000\n0.000000 4.595214 11.176014\nAl H C S N O\n2 40 4 4 2 28\ndirect\n0.748264 0.505701 0.492742 Al\n0.251736 0.505701 0.992742 Al\n0.695391 0.100177 0.083906 H\n0.304609 0.100177 0.583906 H\n0.848743 0.033892 0.087772 H\n0.151257 0.033892 0.587772 H\n0.720983 0.691478 0.645663 H\n0.279017 0.691478 0.145663 H\n0.597177 0.536082 0.657950 H\n0.402823 0.536082 0.157950 H\n0.781111 0.329979 0.334469 H\n0.218889 0.329979 0.834469 H\n0.897171 0.501565 0.318860 H\n0.102829 0.501565 0.818860 H\n0.730560 0.081045 0.613695 H\n0.269440 0.081045 0.113695 H\n0.591868 0.191214 0.590339 H\n0.408132 0.191214 0.090339 H\n0.772031 0.931046 0.373611 H\n0.227969 0.931046 0.873611 H\n0.908782 0.811904 0.400852 H\n0.091218 0.811904 0.900852 H\n0.561392 0.747302 0.381567 H\n0.438608 0.747302 0.881567 H\n0.569461 0.520132 0.348384 H\n0.430539 0.520132 0.848384 H\n0.935742 0.266715 0.609374 H\n0.064258 0.266715 0.109374 H\n0.927523 0.495393 0.639073 H\n0.072477 0.495393 0.139073 H\n0.813889 0.361937 0.916545 H\n0.186111 0.361937 0.416545 H\n0.687159 0.228573 0.872088 H\n0.312841 0.228573 0.372088 H\n0.842138 0.132559 0.869709 H\n0.157862 0.132559 0.369709 H\n0.641406 0.824628 0.005349 H\n0.358594 0.824628 0.505349 H\n0.802625 0.757391 0.004340 H\n0.197375 0.757391 0.504340 H\n0.723805 0.703997 0.145006 H\n0.276195 0.703997 0.645006 H\n0.778037 0.203832 0.916017 C\n0.221963 0.203832 0.416017 C\n0.730641 0.814214 0.050284 C\n0.269359 0.814214 0.550284 C\n0.427632 0.182319 0.757485 S\n0.572368 0.182319 0.257485 S\n0.934699 0.831969 0.729954 S\n0.065301 0.831969 0.229954 S\n0.764871 0.042605 0.042149 N\n0.235129 0.042605 0.542149 N\n0.672211 0.601898 0.608766 O\n0.327789 0.601898 0.108766 O\n0.825837 0.423110 0.372020 O\n0.174163 0.423110 0.872020 O\n0.680572 0.212897 0.560789 O\n0.319428 0.212897 0.060789 O\n0.818518 0.795487 0.426797 O\n0.181482 0.795487 0.926797 O\n0.600112 0.594011 0.402547 O\n0.399888 0.594011 0.902547 O\n0.894060 0.417156 0.588005 O\n0.105940 0.417156 0.088005 O\n0.289003 0.170903 0.778185 O\n0.710997 0.170903 0.278185 O\n0.449532 0.172493 0.637328 O\n0.550468 0.172493 0.137328 O\n0.476438 0.400036 0.756405 O\n0.523562 0.400036 0.256405 O\n0.489084 0.993108 0.852665 O\n0.510916 0.993108 0.352665 O\n0.798922 0.847357 0.701017 O\n0.201078 0.847357 0.201017 O\n0.987466 0.623048 0.722252 O\n0.012534 0.623048 0.222252 O\n0.952651 0.826638 0.852392 O\n0.047349 0.826638 0.352392 O\n0.999498 0.030510 0.640549 O\n0.000502 0.030510 0.140549 O\n",
"nsites": 80,
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"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-S",
"density": 1.5916608947884805,
"density_atomic": 0.10271054636083957,
"volume": 778.8878828367482,
"volume_molar": 5.863215583376606,
"formula_full": "Al2 H40 C4 S4 N2 O28",
"formula_reduced": "AlH20C2S2NO14",
"formula_anonymous": "ABC2D2E14F20",
"energy": -455.85566188,
"energy_per_atom": -5.6981957735,
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"total_magnetization": 7.7e-06,
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"updated_at": "2021-11-28T01:34:44.365000Z",
"spacegroup": 7
},
{
"id": "mp-16889",
"created_at": "2022-09-04T14:40:01.012943Z",
"structure_string": "Na12 Sn4 Se14\n1.0\n5.671928 4.914409 0.000000\n-5.671928 4.914409 0.000000\n0.000000 4.064852 15.714183\nNa Sn Se\n12 4 14\ndirect\n0.572728 0.427272 0.750000 Na\n0.751247 0.042155 0.070666 Na\n0.957845 0.248753 0.429334 Na\n0.500363 0.958116 0.638802 Na\n0.041884 0.499637 0.861198 Na\n0.499637 0.041884 0.361198 Na\n0.958116 0.500363 0.138802 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.248753 0.957845 0.929334 Na\n0.427272 0.572728 0.250000 Na\n0.042155 0.751247 0.570666 Na\n0.752789 0.927212 0.862656 Sn\n0.072788 0.247211 0.637344 Sn\n0.927212 0.752789 0.362656 Sn\n0.247211 0.072788 0.137344 Sn\n0.685705 0.230680 0.897205 Se\n0.048606 0.951394 0.750000 Se\n0.769320 0.314295 0.602795 Se\n0.751934 0.479614 0.319112 Se\n0.230680 0.685705 0.397205 Se\n0.863906 0.730747 0.981729 Se\n0.269253 0.136094 0.518271 Se\n0.136094 0.269253 0.018271 Se\n0.730747 0.863906 0.481729 Se\n0.479614 0.751934 0.819112 Se\n0.248066 0.520386 0.680888 Se\n0.520386 0.248066 0.180888 Se\n0.951394 0.048606 0.250000 Se\n0.314295 0.769320 0.102795 Se\n",
"nsites": 30,
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"elements": [
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"Sn",
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],
"chemical_system": "Na-Se-Sn",
"density": 3.518358181725019,
"density_atomic": 0.03424502169933652,
"volume": 876.0397427513161,
"volume_molar": 17.58544880734205,
"formula_full": "Na12 Sn4 Se14",
"formula_reduced": "Na6Sn2Se7",
"formula_anonymous": "A2B6C7",
"energy": -113.22121296,
"energy_per_atom": -3.774040432,
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"updated_at": "2021-11-28T01:34:53.176000Z",
"spacegroup": 15
},
{
"id": "mp-1175917",
"created_at": "2022-09-04T14:40:01.028292Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.141261 -0.008038 2.653959\n-1.965075 9.557403 0.624824\n0.231995 -0.242664 5.855961\nLi Mn Co O\n9 2 5 16\ndirect\n0.748907 0.244115 0.124753 Li\n0.752041 0.752244 0.377795 Li\n0.751383 0.244962 0.624904 Li\n0.246980 0.247901 0.620841 Li\n0.250698 0.754891 0.874620 Li\n0.246169 0.244447 0.131973 Li\n0.754798 0.755180 0.868222 Li\n0.250221 0.755835 0.375085 Li\n0.000120 0.000009 0.500022 Li\n0.999291 0.999540 0.000165 Mn\n0.499463 0.500063 0.750506 Mn\n0.999774 0.499297 0.250213 Co\n0.999971 0.500593 0.749841 Co\n0.499842 0.000042 0.499949 Co\n0.499958 0.000166 0.999690 Co\n0.500535 0.499965 0.249483 Co\n0.858943 0.111552 0.833319 O\n0.862758 0.616201 0.083768 O\n0.859817 0.107394 0.303655 O\n0.394301 0.102902 0.297570 O\n0.384547 0.617185 0.566034 O\n0.355295 0.115948 0.844408 O\n0.859026 0.618668 0.566091 O\n0.381423 0.613797 0.044223 O\n0.617350 0.384343 0.457140 O\n0.606324 0.898755 0.702935 O\n0.616385 0.384591 0.932515 O\n0.142651 0.384004 0.932275 O\n0.142859 0.889407 0.166432 O\n0.135932 0.380965 0.419536 O\n0.642928 0.883008 0.156034 O\n0.139310 0.892030 0.696001 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.230169548635659,
"density_atomic": 0.1127507600581832,
"volume": 283.81183402654597,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.39788058,
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"spacegroup": 1
},
{
"id": "mp-762220",
"created_at": "2022-09-04T14:40:01.033831Z",
"structure_string": "Li8 Cu8 P8 O32\n1.0\n5.471277 0.000000 0.000000\n0.000000 7.589947 0.000000\n0.000000 0.000000 15.418015\nLi Cu P O\n8 8 8 32\ndirect\n0.363325 0.194045 0.487489 Li\n0.863325 0.194045 0.012511 Li\n0.363325 0.305955 0.987489 Li\n0.863325 0.305955 0.512511 Li\n0.136675 0.694045 0.487489 Li\n0.636675 0.694045 0.012511 Li\n0.636675 0.805955 0.512511 Li\n0.136675 0.805955 0.987489 Li\n0.898562 0.129355 0.189612 Cu\n0.398562 0.129355 0.310388 Cu\n0.898562 0.370645 0.689612 Cu\n0.398562 0.370645 0.810388 Cu\n0.601438 0.629355 0.189612 Cu\n0.101438 0.629355 0.310388 Cu\n0.601438 0.870645 0.689612 Cu\n0.101438 0.870645 0.810388 Cu\n0.111017 0.991298 0.620710 P\n0.611017 0.991298 0.879290 P\n0.111017 0.508702 0.120710 P\n0.611017 0.508702 0.379290 P\n0.388983 0.491298 0.620710 P\n0.888983 0.491298 0.879290 P\n0.388983 0.008702 0.120710 P\n0.888983 0.008702 0.379290 P\n0.221423 0.038794 0.042786 O\n0.721423 0.038794 0.457214 O\n0.764236 0.972199 0.791053 O\n0.264236 0.972199 0.708947 O\n0.596246 0.149238 0.120514 O\n0.096246 0.149238 0.379486 O\n0.008328 0.180395 0.616254 O\n0.508328 0.180395 0.883746 O\n0.008328 0.319605 0.116254 O\n0.508328 0.319605 0.383746 O\n0.596246 0.350762 0.620514 O\n0.096246 0.350762 0.879486 O\n0.764236 0.527801 0.291053 O\n0.264236 0.527801 0.208947 O\n0.221423 0.461206 0.542786 O\n0.721423 0.461206 0.957214 O\n0.778577 0.538794 0.457214 O\n0.278577 0.538794 0.042786 O\n0.735764 0.472199 0.791053 O\n0.235764 0.472199 0.708947 O\n0.903754 0.649238 0.120514 O\n0.403754 0.649238 0.379486 O\n0.491672 0.680395 0.616254 O\n0.991672 0.680395 0.883746 O\n0.491672 0.819605 0.116254 O\n0.991672 0.819605 0.383746 O\n0.903754 0.850762 0.620514 O\n0.403754 0.850762 0.879486 O\n0.735764 0.027801 0.291053 O\n0.235764 0.027801 0.208947 O\n0.278577 0.961206 0.542786 O\n0.778577 0.961206 0.957214 O\n",
"nsites": 56,
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"elements": [
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"chemical_system": "Cu-Li-O-P",
"density": 3.432984915353682,
"density_atomic": 0.08746456027440135,
"volume": 640.2593213103911,
"volume_molar": 6.885235278273649,
"formula_full": "Li8 Cu8 P8 O32",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -370.84161143,
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"updated_at": "2021-11-28T01:34:45.081000Z",
"spacegroup": 61
},
{
"id": "mp-1213538",
"created_at": "2022-09-04T14:40:01.840179Z",
"structure_string": "Cu4 H12 C6 Br4 N12\n1.0\n-4.769382 0.000000 0.293642\n-0.641289 0.000000 -8.193531\n0.000000 -16.723155 0.000000\nCu H C Br N\n4 12 6 4 12\ndirect\n0.804458 0.555171 0.922194 Cu\n0.195542 0.444829 0.077806 Cu\n0.195542 0.444829 0.422194 Cu\n0.804458 0.555171 0.577806 Cu\n0.895875 0.370841 0.802847 H\n0.104125 0.629159 0.197153 H\n0.104125 0.629159 0.302847 H\n0.895875 0.370841 0.697153 H\n0.486959 0.814875 0.939161 H\n0.513041 0.185125 0.060839 H\n0.513041 0.185125 0.439161 H\n0.486959 0.814875 0.560839 H\n0.404501 0.988916 0.882011 H\n0.595499 0.011084 0.117989 H\n0.595499 0.011084 0.382011 H\n0.404501 0.988916 0.617989 H\n0.717545 0.570980 0.750000 C\n0.282455 0.429020 0.250000 C\n0.559857 0.799239 0.817875 C\n0.440143 0.200761 0.182125 C\n0.440143 0.200761 0.317875 C\n0.559857 0.799239 0.682125 C\n0.857533 0.669165 0.444513 Br\n0.142467 0.330835 0.555487 Br\n0.142467 0.330835 0.944513 Br\n0.857533 0.669165 0.055487 Br\n0.663404 0.642789 0.821946 N\n0.336596 0.357211 0.178054 N\n0.336596 0.357211 0.321946 N\n0.663404 0.642789 0.678054 N\n0.492742 0.876118 0.886350 N\n0.507258 0.123882 0.113650 N\n0.507258 0.123882 0.386350 N\n0.492742 0.876118 0.613650 N\n0.830015 0.420271 0.750000 N\n0.169985 0.579729 0.250000 N\n0.519642 0.882482 0.750000 N\n0.480358 0.117518 0.250000 N\n",
"nsites": 38,
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"formula_full": "Cu4 H12 C6 Br4 N12",
"formula_reduced": "Cu2H6C3(BrN3)2",
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"energy": -233.54857508,
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"spacegroup": 11
},
{
"id": "mp-865829",
"created_at": "2022-09-04T14:40:01.889452Z",
"structure_string": "Lu2 Cu1 Ir1\n1.0\n0.000000 3.366814 3.366814\n3.366814 0.000000 3.366814\n3.366814 3.366814 0.000000\nLu Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Lu2 Cu1 Ir1",
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{
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{
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"formula_full": "Sr1 Mg14 Ga1",
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{
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}