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{
"id": "mp-1032834",
"created_at": "2022-09-04T14:43:00.458539Z",
"structure_string": "K1 Y1 Mg6 O8\n1.0\n9.109570 -0.000000 -0.000000\n0.000000 4.535364 0.000000\n0.000000 0.000000 4.535364\nK Y Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 -0.000000 K\n0.000000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.270154 0.000000 0.500000 Mg\n0.729846 0.000000 0.500000 Mg\n0.270154 0.500000 0.000000 Mg\n0.729846 0.500000 -0.000000 Mg\n0.237771 0.000000 0.000000 O\n0.762229 -0.000000 -0.000000 O\n0.247972 0.500000 0.500000 O\n0.752028 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
"id": "mp-765470",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000054 0.000012 5.287629\n7.104609 -0.000083 0.000072\n-0.000097 8.246603 0.000019\nLi Mn P O\n4 4 4 16\ndirect\n0.217586 0.247267 0.553950 Li\n0.717587 0.252731 0.053956 Li\n0.217580 0.747276 0.946042 Li\n0.717587 0.752742 0.446048 Li\n0.236355 0.523335 0.256646 Mn\n0.736372 0.476642 0.743338 Mn\n0.736209 0.976684 0.756643 Mn\n0.236340 0.023283 0.243397 Mn\n0.723126 0.213693 0.406743 P\n0.223121 0.286289 0.906753 P\n0.723126 0.713713 0.093244 P\n0.223109 0.786307 0.593255 P\n0.687382 0.029792 0.502899 O\n0.187378 0.470216 0.002889 O\n0.687374 0.529795 0.997102 O\n0.187383 0.970216 0.497108 O\n0.451765 0.277444 0.347188 O\n0.951765 0.222531 0.847189 O\n0.451767 0.777474 0.152809 O\n0.951755 0.722564 0.652814 O\n0.890400 0.184983 0.252913 O\n0.390399 0.314978 0.752914 O\n0.890398 0.685028 0.247083 O\n0.390375 0.815007 0.747088 O\n0.854452 0.363618 0.514105 O\n0.354434 0.136380 0.014131 O\n0.854427 0.863624 0.985867 O\n0.354446 0.636389 0.485887 O\n",
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"elements": [
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],
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "mp-1519810",
"created_at": "2022-09-04T14:43:00.518113Z",
"structure_string": "Na1 La1 Nb1 In1 O6\n1.0\n-0.000000 -4.106017 -4.106017\n4.106017 0.000000 -4.106017\n4.106017 -4.106017 -0.000000\nNa La Nb In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Nb\n0.000000 -0.000000 0.000000 In\n0.742213 0.257787 0.257787 O\n0.257787 0.742213 0.742213 O\n0.742213 0.257787 0.742213 O\n0.257787 0.742213 0.257787 O\n0.742213 0.742213 0.257787 O\n0.257787 0.257787 0.742213 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07222836348475299,
"volume": 138.44976568119176,
"volume_molar": 8.33763977121154,
"formula_full": "Na1 La1 Nb1 In1 O6",
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"spacegroup": 216
},
{
"id": "mp-27494",
"created_at": "2022-09-04T14:42:56.446613Z",
"structure_string": "La8 Co4 O16\n1.0\n5.027695 -0.000150 -2.198969\n-0.000138 5.748369 0.000077\n5.027607 0.000042 11.495619\nLa Co O\n8 4 16\ndirect\n0.000011 0.482011 0.138042 La\n0.499986 0.482035 0.638055 La\n0.500022 0.517954 0.361952 La\n0.999996 0.518004 0.861952 La\n0.999992 0.982029 0.361950 La\n0.499975 0.982025 0.861942 La\n0.500006 0.017968 0.138056 La\n0.999987 0.017971 0.638054 La\n0.000002 0.499999 0.500000 Co\n0.000001 0.000001 0.000000 Co\n0.500001 0.500002 0.000000 Co\n0.500002 0.000003 0.500000 Co\n0.999992 0.573488 0.317939 O\n0.499997 0.573479 0.817960 O\n0.500004 0.426515 0.182039 O\n0.000012 0.426513 0.682059 O\n0.999997 0.073486 0.182068 O\n0.499997 0.073494 0.682050 O\n0.500002 0.926500 0.317950 O\n0.000007 0.926513 0.817930 O\n0.250003 0.250007 0.480546 O\n0.749998 0.249985 0.980546 O\n0.750003 0.750030 0.019451 O\n0.249995 0.749987 0.519453 O\n0.750008 0.250018 0.480548 O\n0.250005 0.249976 0.980550 O\n0.250008 0.750022 0.019453 O\n0.749992 0.749987 0.519455 O\n",
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"density": 6.725310659368461,
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"volume": 395.78680616490857,
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"formula_full": "La8 Co4 O16",
"formula_reduced": "La2CoO4",
"formula_anonymous": "AB2C4",
"energy": -233.49042269,
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"spacegroup": 64
},
{
"id": "mp-1111112",
"created_at": "2022-09-04T14:43:00.314248Z",
"structure_string": "K2 Li1 Ga1 F6\n1.0\n0.000000 4.054210 4.054210\n4.054210 0.000000 4.054210\n4.054210 4.054210 0.000000\nK Li Ga F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.761506 0.238494 0.238494 F\n0.238494 0.238494 0.761506 F\n0.238494 0.761506 0.761506 F\n0.238494 0.761506 0.238494 F\n0.761506 0.238494 0.761506 F\n0.761506 0.761506 0.238494 F\n",
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"F"
],
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"density_atomic": 0.07503282236070206,
"volume": 133.27500799486697,
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"formula_full": "K2 Li1 Ga1 F6",
"formula_reduced": "K2LiGaF6",
"formula_anonymous": "ABC2D6",
"energy": -49.72902066,
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"updated_at": "2021-11-28T01:36:06.831000Z",
"spacegroup": 225
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{
"id": "mp-779474",
"created_at": "2022-09-04T14:43:00.179827Z",
"structure_string": "Li32 Fe8 O28\n1.0\n10.019258 0.000000 0.000000\n0.000000 7.845051 0.000000\n0.000000 2.882227 8.869671\nLi Fe O\n32 8 28\ndirect\n0.522037 0.869518 0.934881 Li\n0.533643 0.917427 0.638510 Li\n0.263006 0.894962 0.534085 Li\n0.977963 0.869518 0.434881 Li\n0.049989 0.749678 0.702122 Li\n0.966357 0.917427 0.138510 Li\n0.740813 0.718952 0.567373 Li\n0.236994 0.894962 0.034085 Li\n0.528529 0.561040 0.847622 Li\n0.495039 0.656212 0.521414 Li\n0.450011 0.749678 0.202122 Li\n0.767783 0.495870 0.879251 Li\n0.759187 0.718952 0.067373 Li\n0.267783 0.504130 0.620749 Li\n0.971471 0.561040 0.347622 Li\n0.995039 0.343788 0.978586 Li\n0.004961 0.656212 0.021414 Li\n0.028529 0.438960 0.652378 Li\n0.732217 0.495870 0.379251 Li\n0.240813 0.281048 0.932627 Li\n0.232217 0.504130 0.120749 Li\n0.549989 0.250322 0.797878 Li\n0.504961 0.343788 0.478586 Li\n0.471471 0.438960 0.152378 Li\n0.763006 0.105038 0.965915 Li\n0.259187 0.281048 0.432627 Li\n0.033643 0.082573 0.861490 Li\n0.950011 0.250322 0.297878 Li\n0.022037 0.130482 0.565119 Li\n0.736994 0.105038 0.465915 Li\n0.466357 0.082573 0.361490 Li\n0.477963 0.130482 0.065119 Li\n0.794915 0.899756 0.777801 Fe\n0.705085 0.899756 0.277801 Fe\n0.280670 0.681655 0.851750 Fe\n0.219330 0.681655 0.351750 Fe\n0.780670 0.318345 0.648250 Fe\n0.719330 0.318345 0.148250 Fe\n0.294915 0.100244 0.722199 Fe\n0.205085 0.100244 0.222199 Fe\n0.890828 0.899896 0.952271 O\n0.172903 0.897113 0.781405 O\n0.892178 0.891708 0.609481 O\n0.609172 0.899896 0.452271 O\n0.664404 0.723331 0.829894 O\n0.327097 0.897113 0.281405 O\n0.607822 0.891708 0.109481 O\n0.388075 0.664517 0.692620 O\n0.835596 0.723331 0.329894 O\n0.139663 0.517093 0.914344 O\n0.113136 0.674445 0.524018 O\n0.111925 0.664517 0.192620 O\n0.360337 0.517093 0.414344 O\n0.613136 0.325555 0.975982 O\n0.386864 0.674445 0.024018 O\n0.639663 0.482907 0.585656 O\n0.888075 0.335483 0.807380 O\n0.886864 0.325555 0.475982 O\n0.860337 0.482907 0.085656 O\n0.164404 0.276669 0.670106 O\n0.611925 0.335483 0.307380 O\n0.392178 0.108292 0.890519 O\n0.672903 0.102887 0.718595 O\n0.335596 0.276669 0.170106 O\n0.390828 0.100104 0.547729 O\n0.107822 0.108292 0.390519 O\n0.827097 0.102887 0.218595 O\n0.109172 0.100104 0.047729 O\n",
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"volume": 697.1702433073341,
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"formula_full": "Li32 Fe8 O28",
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"spacegroup": 14
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{
"id": "mp-555521",
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"structure_string": "Si32 O64\n1.0\n-5.196360 5.196360 17.398652\n5.196360 -5.196360 17.398652\n5.196360 5.196360 -17.398652\nSi O\n32 64\ndirect\n0.687316 0.840542 0.846774 Si\n0.993768 0.840542 0.153226 Si\n0.156648 0.125000 0.531648 Si\n0.156648 0.625000 0.031648 Si\n0.590542 0.243768 0.653226 Si\n0.042391 0.756732 0.285659 Si\n0.243268 0.957609 0.714341 Si\n0.221630 0.570369 0.651260 Si\n0.278927 0.493268 0.785659 Si\n0.506732 0.721073 0.214341 Si\n0.875000 0.843352 0.468352 Si\n0.919109 0.570369 0.348740 Si\n0.429631 0.080891 0.651260 Si\n0.506732 0.292391 0.785659 Si\n0.062684 0.409458 0.653226 Si\n0.159458 0.006232 0.846774 Si\n0.593352 0.125000 0.968352 Si\n0.830891 0.679631 0.151260 Si\n0.590542 0.937316 0.346774 Si\n0.320369 0.471630 0.151260 Si\n0.159458 0.312684 0.153226 Si\n0.707609 0.493268 0.214341 Si\n0.429631 0.778370 0.348740 Si\n0.756232 0.409458 0.346774 Si\n0.471073 0.756732 0.714341 Si\n0.243268 0.528927 0.285659 Si\n0.528370 0.679631 0.848740 Si\n0.375000 0.406648 0.531648 Si\n0.375000 0.843352 0.968352 Si\n0.593352 0.625000 0.468352 Si\n0.875000 0.406648 0.031648 Si\n0.320369 0.169109 0.848740 Si\n0.442824 0.533909 0.652332 O\n0.674052 0.992590 0.936383 O\n0.283909 0.692824 0.152332 O\n0.121919 0.621919 0.243839 O\n0.307176 0.716091 0.847668 O\n0.075948 0.257410 0.563617 O\n0.540492 0.692824 0.408915 O\n0.418264 0.918264 0.500000 O\n0.628081 0.371919 0.000000 O\n0.028492 0.799827 0.228664 O\n0.832599 0.832599 0.000000 O\n0.571163 0.799827 0.771336 O\n0.200173 0.428837 0.228664 O\n0.273911 0.106861 0.832951 O\n0.190960 0.523911 0.667049 O\n0.628081 0.628081 0.256161 O\n0.442824 0.790492 0.908915 O\n0.917401 0.417401 0.500000 O\n0.178837 0.450173 0.728664 O\n0.209508 0.118423 0.652332 O\n0.307176 0.459509 0.591085 O\n0.200173 0.971508 0.771336 O\n0.121919 0.878081 0.500000 O\n0.881577 0.533909 0.091085 O\n0.487669 0.306207 0.563617 O\n0.868423 0.716091 0.408915 O\n0.262331 0.325948 0.318538 O\n0.167401 0.167401 0.000000 O\n0.378081 0.878081 0.756161 O\n0.856861 0.523911 0.332951 O\n0.693793 0.257410 0.181462 O\n0.549827 0.278492 0.728664 O\n0.549827 0.821163 0.271336 O\n0.075948 0.512331 0.818538 O\n0.893139 0.726089 0.167049 O\n0.582599 0.082599 0.500000 O\n0.868423 0.459509 0.152332 O\n0.331736 0.331736 0.000000 O\n0.007410 0.943793 0.681462 O\n0.487669 0.924052 0.181462 O\n0.273911 0.440960 0.167049 O\n0.056207 0.737669 0.063617 O\n0.693793 0.512331 0.436383 O\n0.262331 0.943793 0.936383 O\n0.056207 0.992590 0.318538 O\n0.371919 0.371919 0.743839 O\n0.209508 0.557176 0.091085 O\n0.742590 0.306207 0.818538 O\n0.674052 0.737669 0.681462 O\n0.742590 0.924052 0.436383 O\n0.371919 0.628081 0.000000 O\n0.466091 0.118423 0.908915 O\n0.476089 0.143139 0.667049 O\n0.721508 0.450173 0.271336 O\n0.559040 0.726089 0.832951 O\n0.081736 0.581736 0.500000 O\n0.283909 0.131577 0.591085 O\n0.007410 0.325948 0.063617 O\n0.378081 0.621919 0.500000 O\n0.476089 0.809040 0.332951 O\n0.540492 0.131577 0.847668 O\n0.466091 0.557176 0.347668 O\n0.881577 0.790492 0.347668 O\n0.668264 0.668264 0.000000 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:42:59.038724Z",
"structure_string": "K1 Sr1 Tb1 W1 O6\n1.0\n-0.000000 -4.202945 -4.202945\n4.202945 -0.000000 -4.202945\n4.202945 -4.202945 0.000000\nK Sr Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.732283 0.267717 0.267717 O\n0.267717 0.732283 0.732283 O\n0.732283 0.267717 0.732283 O\n0.267717 0.732283 0.267717 O\n0.732283 0.732283 0.267717 O\n0.267717 0.267717 0.732283 O\n",
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],
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"density_atomic": 0.06734554685887222,
"volume": 148.48791741131407,
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"formula_full": "K1 Sr1 Tb1 W1 O6",
"formula_reduced": "KSrTbWO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
},
{
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"created_at": "2022-09-04T14:42:53.937338Z",
"structure_string": "Li6 Br3 N1\n1.0\n4.041662 4.193531 0.000000\n-4.041662 4.193531 0.000000\n0.000000 3.818258 5.647158\nLi Br N\n6 3 1\ndirect\n0.854840 0.854840 0.855328 Li\n0.322306 0.969008 0.774422 Li\n0.030992 0.677694 0.225578 Li\n0.969008 0.322306 0.774422 Li\n0.677694 0.030992 0.225578 Li\n0.145160 0.145160 0.144672 Li\n0.232598 0.767402 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.767402 0.232598 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
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{
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{
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"structure_string": "Rb4 Mn2 S4\n1.0\n-3.212254 3.577035 6.651529\n3.212254 -3.577035 6.651529\n3.212254 3.577035 -6.651529\nRb Mn S\n4 2 4\ndirect\n0.808993 0.647650 0.161343 Rb\n0.191007 0.352350 0.838657 Rb\n0.513692 0.852350 0.661343 Rb\n0.486308 0.147650 0.338657 Rb\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.718864 0.401491 0.317373 S\n0.281136 0.598509 0.682627 S\n0.915882 0.098509 0.817373 S\n0.084118 0.901491 0.182627 S\n",
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"formula_full": "Rb4 Mn2 S4",
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]
}