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{
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{
"id": "mp-676117",
"created_at": "2022-09-04T14:47:01.316773Z",
"structure_string": "Li4 Cu2 Ge2\n1.0\n4.216425 0.000000 0.000000\n0.000000 4.283666 0.000000\n0.000000 0.000000 5.823428\nLi Cu Ge\n4 2 2\ndirect\n0.500000 0.782622 0.187503 Li\n0.000000 0.217378 0.687503 Li\n0.500000 0.285665 0.937595 Li\n0.000000 0.714335 0.437595 Li\n0.500000 0.272488 0.436211 Cu\n0.000000 0.727512 0.936211 Cu\n0.000000 0.228303 0.188691 Ge\n0.500000 0.771697 0.688691 Ge\n",
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"elements": [
"Li",
"Cu",
"Ge"
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"chemical_system": "Cu-Ge-Li",
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"density_atomic": 0.07605911989501926,
"volume": 105.18133803075837,
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"formula_full": "Li4 Cu2 Ge2",
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},
{
"id": "mp-18625",
"created_at": "2022-09-04T14:47:11.697374Z",
"structure_string": "K4 P4 Se24\n1.0\n7.036710 0.000000 0.000000\n0.000000 11.740660 0.000000\n0.000000 0.000000 12.065905\nK P Se\n4 4 24\ndirect\n0.852918 0.334790 0.878505 K\n0.147082 0.834790 0.121495 K\n0.147082 0.334790 0.378505 K\n0.852918 0.834790 0.621495 K\n0.220744 0.664478 0.833419 P\n0.779256 0.164478 0.166581 P\n0.779256 0.664478 0.333419 P\n0.220744 0.164478 0.666581 P\n0.923525 0.698295 0.873803 Se\n0.076475 0.198295 0.126197 Se\n0.076475 0.698295 0.373803 Se\n0.923525 0.198295 0.626197 Se\n0.935929 0.457067 0.132344 Se\n0.064071 0.957067 0.867656 Se\n0.064071 0.457067 0.632344 Se\n0.935929 0.957067 0.367656 Se\n0.577543 0.302621 0.139216 Se\n0.422457 0.802621 0.860784 Se\n0.422457 0.302621 0.639216 Se\n0.577543 0.802621 0.360784 Se\n0.739717 0.625717 0.149461 Se\n0.260283 0.125717 0.850539 Se\n0.260283 0.625717 0.649461 Se\n0.739717 0.125717 0.350539 Se\n0.746060 0.538132 0.603880 Se\n0.253940 0.038132 0.396120 Se\n0.253940 0.538132 0.103880 Se\n0.746060 0.038132 0.896120 Se\n0.318434 0.494610 0.915971 Se\n0.681566 0.994610 0.084029 Se\n0.681566 0.494610 0.415971 Se\n0.318434 0.994610 0.584029 Se\n",
"nsites": 32,
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"elements": [
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"P",
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],
"chemical_system": "K-P-Se",
"density": 3.6236966195711795,
"density_atomic": 0.032101691160879256,
"volume": 996.8322179548229,
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"formula_full": "K4 P4 Se24",
"formula_reduced": "KPSe6",
"formula_anonymous": "ABC6",
"energy": -131.90435833,
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"total_magnetization": 9.47e-05,
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"updated_at": "2021-11-28T01:37:55.871000Z",
"spacegroup": 29
},
{
"id": "mp-1206097",
"created_at": "2022-09-04T14:47:06.253622Z",
"structure_string": "Ba2 Zn1 Mo1 O6\n1.0\n0.000000 4.120398 4.120398\n4.120398 0.000000 4.120398\n4.120398 4.120398 0.000000\nBa Zn Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.762376 0.237624 0.237624 O\n0.237624 0.762376 0.762376 O\n0.237624 0.762376 0.237624 O\n0.762376 0.237624 0.762376 O\n0.237624 0.237624 0.762376 O\n0.762376 0.762376 0.237624 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Zn",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-O-Zn",
"density": 6.314118688410634,
"density_atomic": 0.07147472634385656,
"volume": 139.90959478307295,
"volume_molar": 8.425552734582268,
"formula_full": "Ba2 Zn1 Mo1 O6",
"formula_reduced": "Ba2ZnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -71.03415072,
"energy_per_atom": -7.103415072,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:55.870000Z",
"spacegroup": 225
},
{
"id": "mp-18395",
"created_at": "2022-09-04T14:47:09.825827Z",
"structure_string": "Ca6 Mn4 O14\n1.0\n2.719852 -9.636842 0.000000\n2.719852 9.636842 0.000000\n0.000000 0.000000 5.336465\nCa Mn O\n6 4 14\ndirect\n0.741089 0.741089 0.250000 Ca\n0.258911 0.258911 0.750000 Ca\n0.923450 0.551037 0.250000 Ca\n0.551037 0.923450 0.250000 Ca\n0.448963 0.076550 0.750000 Ca\n0.076550 0.448963 0.750000 Ca\n0.149367 0.347068 0.250000 Mn\n0.347068 0.149367 0.250000 Mn\n0.850633 0.652932 0.750000 Mn\n0.652932 0.850633 0.750000 Mn\n0.492802 0.886356 0.750000 O\n0.886356 0.492802 0.750000 O\n0.507198 0.113644 0.250000 O\n0.113644 0.507198 0.250000 O\n0.418182 0.581818 0.500000 O\n0.581818 0.418182 0.000000 O\n0.581818 0.418182 0.500000 O\n0.418182 0.581818 0.000000 O\n0.883830 0.116170 0.500000 O\n0.116170 0.883830 0.000000 O\n0.168051 0.168051 0.250000 O\n0.831949 0.831949 0.750000 O\n0.883830 0.116170 0.000000 O\n0.116170 0.883830 0.500000 O\n",
"nsites": 24,
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"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.061401943105255,
"density_atomic": 0.08579215350932297,
"volume": 279.74586274247025,
"volume_molar": 7.019454010261648,
"formula_full": "Ca6 Mn4 O14",
"formula_reduced": "Ca3Mn2O7",
"formula_anonymous": "A2B3C7",
"energy": -181.25808792,
"energy_per_atom": -7.55242033,
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"updated_at": "2021-11-28T01:37:55.870000Z",
"spacegroup": 63
},
{
"id": "mp-707929",
"created_at": "2022-09-04T14:47:14.102830Z",
"structure_string": "Li8 B8 H16 C32 O72\n1.0\n5.655964 0.000000 0.000000\n0.000000 16.077508 0.000000\n0.000000 0.000000 16.267432\nLi B H C O\n8 8 16 32 72\ndirect\n0.376816 0.751761 0.154428 Li\n0.623184 0.748239 0.654428 Li\n0.123184 0.251761 0.845572 Li\n0.876816 0.248239 0.345572 Li\n0.623184 0.248239 0.845572 Li\n0.376816 0.251761 0.345572 Li\n0.876816 0.748239 0.154428 Li\n0.123184 0.751761 0.654428 Li\n0.280843 0.557494 0.910216 B\n0.719157 0.942506 0.410216 B\n0.219157 0.057494 0.089784 B\n0.780843 0.442506 0.589784 B\n0.719157 0.442506 0.089784 B\n0.280843 0.057494 0.589784 B\n0.780843 0.942506 0.910216 B\n0.219157 0.557494 0.410216 B\n0.632907 0.771581 0.290751 H\n0.367093 0.728419 0.790751 H\n0.867093 0.271581 0.709249 H\n0.132907 0.228419 0.209249 H\n0.367093 0.228419 0.709249 H\n0.632907 0.271581 0.209249 H\n0.132907 0.728419 0.290751 H\n0.867093 0.771581 0.790751 H\n0.663549 0.854204 0.238057 H\n0.336451 0.645796 0.738057 H\n0.836451 0.354204 0.761943 H\n0.163549 0.145796 0.261943 H\n0.336451 0.145796 0.761943 H\n0.663549 0.354204 0.261943 H\n0.163549 0.645796 0.238057 H\n0.836451 0.854204 0.738057 H\n0.146923 0.654350 0.003942 C\n0.853077 0.845650 0.503942 C\n0.353077 0.154350 0.996058 C\n0.646923 0.345650 0.496058 C\n0.853077 0.345650 0.996058 C\n0.146923 0.154350 0.496058 C\n0.646923 0.845650 0.003942 C\n0.353077 0.654350 0.503942 C\n0.019610 0.667248 0.920813 C\n0.980390 0.832752 0.420813 C\n0.480390 0.167248 0.079187 C\n0.519610 0.332752 0.579187 C\n0.980390 0.332752 0.079187 C\n0.019610 0.167248 0.579187 C\n0.519610 0.832752 0.920813 C\n0.480390 0.667248 0.420813 C\n0.375369 0.425879 0.866879 C\n0.624631 0.074121 0.366879 C\n0.124631 0.925879 0.133121 C\n0.875369 0.574121 0.633121 C\n0.624631 0.574121 0.133121 C\n0.375369 0.925879 0.633121 C\n0.875369 0.074121 0.866879 C\n0.124631 0.425879 0.366879 C\n0.568735 0.486897 0.838062 C\n0.431265 0.013103 0.338062 C\n0.931265 0.986897 0.161938 C\n0.068735 0.513103 0.661938 C\n0.431265 0.513103 0.161938 C\n0.568735 0.986897 0.661938 C\n0.068735 0.013103 0.838062 C\n0.931265 0.486897 0.338062 C\n0.511144 0.561956 0.866809 O\n0.488856 0.938044 0.366809 O\n0.988856 0.061956 0.133191 O\n0.011144 0.438044 0.633191 O\n0.488856 0.438044 0.133191 O\n0.511144 0.061956 0.633191 O\n0.011144 0.938044 0.866809 O\n0.988856 0.561956 0.366809 O\n0.122124 0.696025 0.065997 O\n0.877876 0.803975 0.565997 O\n0.377876 0.196025 0.934003 O\n0.622124 0.303975 0.434003 O\n0.877876 0.303975 0.934003 O\n0.122124 0.196025 0.434003 O\n0.622124 0.803975 0.065997 O\n0.377876 0.696025 0.565997 O\n0.370233 0.351286 0.852423 O\n0.629767 0.148714 0.352423 O\n0.129767 0.851286 0.147577 O\n0.870233 0.648714 0.647577 O\n0.629767 0.648714 0.147577 O\n0.370233 0.851286 0.647577 O\n0.870233 0.148714 0.852423 O\n0.129767 0.351286 0.352423 O\n0.295075 0.590692 0.995669 O\n0.704925 0.909308 0.495669 O\n0.204925 0.090692 0.004331 O\n0.795075 0.409308 0.504331 O\n0.704925 0.409308 0.004331 O\n0.295075 0.090692 0.504331 O\n0.795075 0.909308 0.995669 O\n0.204925 0.590692 0.495669 O\n0.879435 0.722154 0.903896 O\n0.120565 0.777846 0.403896 O\n0.620565 0.222154 0.096104 O\n0.379435 0.277846 0.596104 O\n0.120565 0.277846 0.096104 O\n0.879435 0.222154 0.596104 O\n0.379435 0.777846 0.903896 O\n0.620565 0.722154 0.403896 O\n0.741163 0.469521 0.796787 O\n0.258837 0.030479 0.296787 O\n0.758837 0.969521 0.203213 O\n0.241163 0.530479 0.703213 O\n0.258837 0.530479 0.203213 O\n0.741163 0.969521 0.703213 O\n0.241163 0.030479 0.796787 O\n0.758837 0.469521 0.296787 O\n0.215128 0.467777 0.909478 O\n0.784872 0.032223 0.409478 O\n0.284872 0.967777 0.090522 O\n0.715128 0.532223 0.590522 O\n0.784872 0.532223 0.090522 O\n0.215128 0.967777 0.590522 O\n0.715128 0.032223 0.909478 O\n0.284872 0.467777 0.409478 O\n0.099491 0.609580 0.869279 O\n0.900509 0.890420 0.369279 O\n0.400509 0.109580 0.130721 O\n0.599491 0.390420 0.630721 O\n0.900509 0.390420 0.130721 O\n0.099491 0.109580 0.630721 O\n0.599491 0.890420 0.869279 O\n0.400509 0.609580 0.369279 O\n0.627285 0.794464 0.234749 O\n0.372715 0.705536 0.734749 O\n0.872715 0.294464 0.765251 O\n0.127285 0.205536 0.265251 O\n0.372715 0.205536 0.765251 O\n0.627285 0.294464 0.265251 O\n0.127285 0.705536 0.234749 O\n0.872715 0.794464 0.734749 O\n",
"nsites": 136,
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"elements": [
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"H",
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],
"chemical_system": "B-C-H-Li-O",
"density": 1.9020918985418895,
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"volume": 1479.259513051991,
"volume_molar": 6.550227211888344,
"formula_full": "Li8 B8 H16 C32 O72",
"formula_reduced": "LiBH2C4O9",
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"energy": -1013.52789491,
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"updated_at": "2021-11-28T01:37:55.865000Z",
"spacegroup": 61
},
{
"id": "mp-893087",
"created_at": "2022-09-04T14:47:07.180897Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n10.434476 0.000000 0.000000\n-1.270020 8.787423 0.000000\n-1.338748 -3.017520 8.194826\nLi Mn B O\n10 12 12 36\ndirect\n0.189701 0.204609 0.902330 Li\n0.533977 0.231128 0.511235 Li\n0.775843 0.480013 0.765189 Li\n0.167754 0.445563 0.458711 Li\n0.438361 0.455333 0.160468 Li\n0.408747 0.690844 0.707932 Li\n0.026253 0.727193 0.014634 Li\n0.656473 0.934699 0.951643 Li\n0.933119 0.955189 0.651545 Li\n0.281701 0.979366 0.258299 Li\n0.814308 0.175138 0.835661 Mn\n0.162244 0.158916 0.515454 Mn\n0.528746 0.162361 0.148764 Mn\n0.412933 0.404182 0.775961 Mn\n0.783744 0.411448 0.398642 Mn\n0.064293 0.425725 0.076563 Mn\n0.659912 0.649597 0.047643 Mn\n0.007493 0.667835 0.649656 Mn\n0.318262 0.684229 0.320693 Mn\n0.910501 0.912918 0.270550 Mn\n0.272510 0.914531 0.893228 Mn\n0.564723 0.929143 0.570416 Mn\n0.459568 0.126873 0.789692 B\n0.790583 0.132443 0.467934 B\n0.261507 0.252337 0.250111 B\n0.034465 0.372741 0.706690 B\n0.712832 0.384078 0.050286 B\n0.499980 0.497821 0.499807 B\n0.952074 0.615426 0.288187 B\n0.289660 0.628089 0.957960 B\n0.749696 0.748849 0.767163 B\n0.205113 0.874679 0.534103 B\n0.539247 0.873862 0.198459 B\n0.003361 0.992585 0.992439 B\n0.000328 0.068467 0.873931 O\n0.577643 0.051646 0.799809 O\n0.909481 0.060328 0.467362 O\n0.704157 0.118616 0.571447 O\n0.373201 0.123089 0.896463 O\n0.426114 0.206685 0.675365 O\n0.751017 0.218190 0.360823 O\n0.373201 0.169191 0.282290 O\n0.947202 0.368494 0.809987 O\n0.163144 0.308670 0.722022 O\n0.826124 0.311130 0.045375 O\n0.172575 0.274364 0.349534 O\n0.671914 0.469719 0.941081 O\n0.244346 0.314868 0.117658 O\n0.632267 0.378070 0.163499 O\n0.623523 0.425053 0.535941 O\n0.996652 0.445742 0.582419 O\n0.422313 0.563188 0.983259 O\n0.404173 0.511388 0.598886 O\n0.860676 0.597349 0.389058 O\n0.467607 0.554085 0.366172 O\n0.865749 0.669057 0.795557 O\n0.084593 0.557799 0.301517 O\n0.904883 0.692284 0.170900 O\n0.254623 0.697153 0.834116 O\n0.640068 0.745327 0.851886 O\n0.197877 0.617754 0.057345 O\n0.747074 0.831138 0.658882 O\n0.331060 0.806551 0.548291 O\n0.660447 0.801133 0.203608 O\n0.456175 0.869949 0.306095 O\n0.114652 0.865646 0.637161 O\n0.888708 0.989663 0.066820 O\n0.168245 0.952369 0.417466 O\n0.508849 0.952819 0.084408 O\n0.123746 0.917363 0.033280 O\n",
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"elements": [
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"volume": 751.4012508350121,
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"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
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"spacegroup": 1
},
{
"id": "mp-1179454",
"created_at": "2022-09-04T14:47:11.510817Z",
"structure_string": "Si4 O8\n1.0\n-4.512786 4.512786 2.635587\n4.512786 -4.512786 2.635587\n4.512786 4.512786 -2.635587\nSi O\n4 8\ndirect\n0.176700 0.176700 0.353400 Si\n0.823300 0.176700 0.000000 Si\n0.176700 0.823300 0.000000 Si\n0.823300 0.823300 0.646600 Si\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.208923 0.208923 O\n0.791077 0.000000 0.791077 O\n0.208923 0.000000 0.208923 O\n0.000000 0.791077 0.791077 O\n",
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"volume": 214.69742063573713,
"volume_molar": 10.774484065644481,
"formula_full": "Si4 O8",
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"energy": -100.36575211,
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