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{
"id": "mp-1045397",
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"structure_string": "Li2 Ni4 S8\n1.0\n0.000000 4.836930 4.836930\n4.836930 0.000000 4.836930\n4.836930 4.836930 0.000000\nLi Ni S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.919132 0.360289 0.360289 S\n0.360289 0.360289 0.919132 S\n0.360289 0.360289 0.360289 S\n0.330868 0.889711 0.889711 S\n0.889711 0.330868 0.889711 S\n0.889711 0.889711 0.330868 S\n0.360289 0.919132 0.360289 S\n0.889711 0.889711 0.889711 S\n",
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{
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"structure_string": "Li8 Ti4 Co6 O20\n1.0\n6.557182 0.000000 0.000000\n-3.219440 7.000438 0.000000\n-0.215676 -0.742062 7.729566\nLi Ti Co O\n8 4 6 20\ndirect\n0.091943 0.405295 0.594359 Li\n0.191731 0.803760 0.700881 Li\n0.742585 0.493286 0.754063 Li\n0.257415 0.506714 0.245937 Li\n0.808269 0.196240 0.299119 Li\n0.908057 0.594705 0.405641 Li\n0.580715 0.397321 0.087637 Li\n0.419285 0.602679 0.912363 Li\n0.454605 0.301402 0.466932 Ti\n0.545395 0.698598 0.533068 Ti\n0.972985 0.306595 0.944584 Ti\n0.027015 0.693405 0.055416 Ti\n0.646000 0.099239 0.653196 Co\n0.354000 0.900761 0.346804 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.147056 0.097491 0.151782 Co\n0.852944 0.902509 0.848218 Co\n0.658150 0.955181 0.439421 O\n0.247611 0.667185 0.469688 O\n0.752389 0.332815 0.530312 O\n0.863891 0.763419 0.630749 O\n0.341850 0.044819 0.560579 O\n0.428073 0.462294 0.651669 O\n0.353271 0.766180 0.127460 O\n0.054873 0.860107 0.273385 O\n0.945127 0.139893 0.726615 O\n0.923282 0.453678 0.154823 O\n0.571927 0.537706 0.348331 O\n0.552547 0.861649 0.764348 O\n0.447453 0.138351 0.235652 O\n0.136109 0.236581 0.369251 O\n0.076718 0.546322 0.845177 O\n0.150883 0.943488 0.940765 O\n0.646729 0.233820 0.872540 O\n0.747597 0.667011 0.961905 O\n0.252403 0.332989 0.038095 O\n0.849117 0.056512 0.059235 O\n",
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"formula_full": "Li8 Ti4 Co6 O20",
"formula_reduced": "Li4Ti2Co3O10",
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"spacegroup": 2
},
{
"id": "mp-1378207",
"created_at": "2022-09-04T14:43:07.549687Z",
"structure_string": "V10 Zn2 O14\n1.0\n1.479841 -5.111442 0.000000\n1.479841 5.111442 0.000000\n0.000000 0.000000 18.487651\nV Zn O\n10 2 14\ndirect\n0.726995 0.273005 0.577529 V\n0.536974 0.463026 0.155553 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.463026 0.536974 0.844447 V\n0.273005 0.726995 0.422471 V\n0.273005 0.726995 0.077529 V\n0.726995 0.273005 0.922471 V\n0.463026 0.536974 0.655553 V\n0.536974 0.463026 0.344447 V\n0.208665 0.791335 0.750000 Zn\n0.791335 0.208665 0.250000 Zn\n0.362142 0.637858 0.964215 O\n0.637858 0.362142 0.035785 O\n0.637858 0.362142 0.464215 O\n0.362142 0.637858 0.535785 O\n0.827481 0.172519 0.824998 O\n0.172519 0.827481 0.175002 O\n0.172519 0.827481 0.324998 O\n0.827481 0.172519 0.675002 O\n0.083215 0.916785 0.894602 O\n0.916785 0.083215 0.105398 O\n0.916785 0.083215 0.394602 O\n0.083215 0.916785 0.605398 O\n0.570993 0.429007 0.750000 O\n0.429007 0.570993 0.250000 O\n",
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"formula_full": "V10 Zn2 O14",
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{
"id": "mp-560939",
"created_at": "2022-09-04T14:43:07.555837Z",
"structure_string": "Na4 La4 P8 O28\n1.0\n5.362827 0.000000 0.000000\n0.000000 8.756642 0.000000\n0.000000 0.000000 12.821940\nNa La P O\n4 4 8 28\ndirect\n0.750000 0.878892 0.920875 Na\n0.250000 0.621108 0.420875 Na\n0.250000 0.121108 0.079125 Na\n0.750000 0.378892 0.579125 Na\n0.750000 0.316958 0.264147 La\n0.750000 0.816958 0.235853 La\n0.250000 0.683042 0.735853 La\n0.250000 0.183042 0.764147 La\n0.750000 0.983308 0.681087 P\n0.250000 0.016692 0.318913 P\n0.750000 0.233717 0.966839 P\n0.250000 0.266283 0.466839 P\n0.750000 0.483308 0.818913 P\n0.250000 0.766283 0.033161 P\n0.750000 0.733717 0.533161 P\n0.250000 0.516692 0.181087 P\n0.250000 0.343739 0.175046 O\n0.250000 0.767527 0.914603 O\n0.750000 0.656261 0.824954 O\n0.508410 0.427839 0.765489 O\n0.491590 0.572161 0.234511 O\n0.491590 0.072161 0.265489 O\n0.014271 0.339573 0.421014 O\n0.991590 0.427839 0.765489 O\n0.991590 0.927839 0.734511 O\n0.508410 0.927839 0.734511 O\n0.750000 0.156261 0.675046 O\n0.485729 0.839573 0.078986 O\n0.485729 0.339573 0.421014 O\n0.750000 0.414691 0.936110 O\n0.985729 0.160427 0.921014 O\n0.250000 0.085309 0.436110 O\n0.514271 0.660427 0.578986 O\n0.750000 0.914691 0.563890 O\n0.008410 0.572161 0.234511 O\n0.985729 0.660427 0.578986 O\n0.750000 0.232473 0.085397 O\n0.014271 0.839573 0.078986 O\n0.250000 0.585309 0.063890 O\n0.250000 0.267527 0.585397 O\n0.250000 0.843739 0.324954 O\n0.008410 0.072161 0.265489 O\n0.750000 0.732473 0.414603 O\n0.514271 0.160427 0.921014 O\n",
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"formula_full": "Na4 La4 P8 O28",
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{
"id": "mp-18914",
"created_at": "2022-09-04T14:43:07.556514Z",
"structure_string": "K4 Mo2 O8\n1.0\n3.114960 6.278599 0.000000\n-3.114960 6.278599 0.000000\n0.000000 3.345707 6.901888\nK Mo O\n4 2 8\ndirect\n0.509603 0.509603 0.765199 K\n0.490397 0.490397 0.234801 K\n0.156714 0.156714 0.250913 K\n0.843286 0.843286 0.749087 K\n0.176141 0.176141 0.772381 Mo\n0.823859 0.823859 0.227619 Mo\n0.379000 0.906686 0.922211 O\n0.093314 0.621000 0.077789 O\n0.621000 0.093314 0.077789 O\n0.906686 0.379000 0.922211 O\n0.910922 0.910922 0.362323 O\n0.089078 0.089078 0.637677 O\n0.332947 0.332947 0.616313 O\n0.667053 0.667053 0.383687 O\n",
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"volume": 269.96851886633414,
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"formula_full": "K4 Mo2 O8",
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{
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{
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"structure_string": "Ba1 Ca1 Zr1 Sn1 O6\n1.0\n-0.000000 -4.168298 -4.168298\n4.168298 0.000000 -4.168298\n4.168298 -4.168298 0.000000\nBa Ca Zr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 0.000000 Sn\n0.751659 0.248341 0.248341 O\n0.248341 0.751659 0.751659 O\n0.751659 0.248341 0.751659 O\n0.248341 0.751659 0.248341 O\n0.751659 0.751659 0.248341 O\n0.248341 0.248341 0.751659 O\n",
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{
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"structure_string": "Ba3 La3 Mn2 W3 O18\n1.0\n13.969205 -2.914305 0.000000\n13.969205 2.914305 0.000000\n13.361213 0.000000 5.010974\nBa La Mn W O\n3 3 2 3 18\ndirect\n0.916341 0.916341 0.916341 Ba\n0.190027 0.190027 0.190027 Ba\n0.085437 0.085437 0.085437 Ba\n0.820354 0.820354 0.820354 La\n0.639591 0.639591 0.639591 La\n0.366202 0.366202 0.366202 La\n0.724409 0.724409 0.724409 Mn\n0.276594 0.276594 0.276594 Mn\n0.999640 0.999640 0.999640 W\n0.553108 0.553108 0.553108 W\n0.447400 0.447400 0.447400 W\n0.854682 0.854682 0.363456 O\n0.854682 0.363456 0.854682 O\n0.363456 0.854682 0.854682 O\n0.887580 0.429500 0.429500 O\n0.429500 0.429500 0.887580 O\n0.429500 0.887580 0.429500 O\n0.692464 0.199261 0.692464 O\n0.692464 0.692464 0.199261 O\n0.199261 0.692464 0.692464 O\n0.795161 0.307873 0.307873 O\n0.307873 0.307873 0.795161 O\n0.307873 0.795161 0.307873 O\n0.565453 0.114784 0.565453 O\n0.565453 0.565453 0.114784 O\n0.114784 0.565453 0.565453 O\n0.641960 0.139376 0.139376 O\n0.139376 0.641960 0.139376 O\n0.139376 0.139376 0.641960 O\n",
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"formula_full": "Ba3 La3 Mn2 W3 O18",
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{
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"nsites": 124,
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"elements": [
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"O",
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],
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"density": 1.6055170743225813,
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"volume": 1121.682281260812,
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"formula_full": "Cr4 H72 O36 F12",
"formula_reduced": "CrH18(O3F)3",
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"updated_at": "2021-11-28T01:36:05.227000Z",
"spacegroup": 146
},
{
"id": "mp-752956",
"created_at": "2022-09-04T14:43:07.572645Z",
"structure_string": "Li3 Fe3 O1 F7\n1.0\n3.118639 0.000000 0.000000\n0.000000 5.188934 0.000000\n0.000000 0.041056 10.259571\nLi Fe O F\n3 3 1 7\ndirect\n0.000000 0.611703 0.043357 Li\n0.000000 0.524837 0.357028 Li\n0.500000 0.053720 0.447499 Li\n0.000000 0.977201 0.871528 Fe\n0.500000 0.478766 0.635117 Fe\n0.500000 0.034465 0.136116 Fe\n0.500000 0.817858 0.975961 O\n0.000000 0.789150 0.219186 F\n0.500000 0.696341 0.463411 F\n0.000000 0.679301 0.717459 F\n0.500000 0.268550 0.295308 F\n0.000000 0.257198 0.527935 F\n0.000000 0.259814 0.041613 F\n0.500000 0.176935 0.768481 F\n",
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],
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"density": 3.374057620966298,
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"formula_full": "Li3 Fe3 O1 F7",
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},
{
"id": "mp-1246066",
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"structure_string": "Sc2 Al2 N4\n1.0\n4.398230 0.000000 0.000001\n0.000000 4.399706 0.000000\n-2.199115 -2.199853 4.198621\nSc Al N\n2 2 4\ndirect\n0.624989 0.874989 0.749978 Sc\n0.375011 0.125011 0.250022 Sc\n0.125015 0.375015 0.750032 Al\n0.874985 0.624985 0.249968 Al\n0.362514 0.612514 0.225028 N\n0.637486 0.387486 0.774972 N\n0.887476 0.137476 0.274952 N\n0.112524 0.862524 0.725048 N\n",
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],
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"formula_full": "Sc2 Al2 N4",
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{
"id": "mp-1185006",
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"structure_string": "K1 Sr3\n1.0\n6.152297 0.000000 0.000000\n0.000000 6.152297 0.000000\n0.000000 0.000000 6.152297\nK Sr\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n",
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],
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}
]
}