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{
"id": "jvasp-40675",
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.884203 -0.000000 0.000000\n0.000000 6.217230 0.000000\n0.000000 0.000000 9.110425\nLi Fe Si O\n4 4 4 16\ndirect\n0.976560 0.250000 0.665879 Li\n0.523439 0.250000 0.165878 Li\n0.476560 0.750000 0.834122 Li\n0.023440 0.750000 0.334122 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.027251 0.250000 0.321975 Si\n0.472749 0.250000 0.821975 Si\n0.527250 0.750000 0.178025 Si\n0.972749 0.750000 0.678026 Si\n0.176874 0.032672 0.384455 O\n0.176874 0.467328 0.384455 O\n0.323126 0.032672 0.884455 O\n0.323126 0.467328 0.884455 O\n0.300745 0.750000 0.630841 O\n0.603080 0.750000 0.358328 O\n0.396919 0.250000 0.641673 O\n0.800745 0.250000 0.869159 O\n0.823125 0.532672 0.615546 O\n0.823125 0.967328 0.615546 O\n0.676874 0.532672 0.115545 O\n0.676874 0.967328 0.115545 O\n0.199255 0.750000 0.130841 O\n0.103080 0.250000 0.141673 O\n0.699254 0.250000 0.369159 O\n0.896919 0.750000 0.858328 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:58.167129Z",
"structure_string": "Cd4 Sb4 S8 Cl4\n1.0\n3.955727 0.000000 0.000000\n-0.000000 9.587592 0.000000\n0.000000 0.000000 12.573216\nCd Sb S Cl\n4 4 8 4\ndirect\n0.750001 0.000188 0.269140 Cd\n0.250000 0.499812 0.769140 Cd\n0.250000 -0.000188 0.730860 Cd\n0.750001 0.500188 0.230860 Cd\n0.750001 0.812576 0.969930 Sb\n0.750001 0.312576 0.530070 Sb\n0.250000 0.187424 0.030070 Sb\n0.250000 0.687423 0.469930 Sb\n0.750001 0.741238 0.332996 S\n0.250000 0.258762 0.667004 S\n0.250000 0.946881 0.110406 S\n0.250000 0.758762 0.832996 S\n0.750001 0.053119 0.889594 S\n0.250000 0.446881 0.389594 S\n0.750001 0.241238 0.167004 S\n0.750001 0.553119 0.610406 S\n0.750001 0.426241 0.896070 Cl\n0.250000 0.073759 0.396070 Cl\n0.250000 0.573759 0.103930 Cl\n0.750001 0.926241 0.603931 Cl\n",
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{
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"created_at": "2022-09-04T14:37:58.338334Z",
"updated_at": "2022-09-04T14:37:58.338359Z",
"structure_string": "Rb4 Ca4 I12\n1.0\n4.637942 -0.000000 0.000000\n-0.000000 10.354578 0.000000\n0.000000 0.000000 17.060312\nRb Ca I\n4 4 12\ndirect\n0.750000 0.071631 0.323689 Rb\n0.250000 0.928369 0.676311 Rb\n0.750000 0.571632 0.176311 Rb\n0.250000 0.428369 0.823689 Rb\n0.250000 0.167056 0.056142 Ca\n0.750000 0.832944 0.943858 Ca\n0.250000 0.667056 0.443858 Ca\n0.750000 0.332944 0.556142 Ca\n0.750000 0.704570 0.783735 I\n0.250000 0.295431 0.216265 I\n0.750000 0.476344 0.392740 I\n0.250000 0.523656 0.607260 I\n0.750000 0.976344 0.107260 I\n0.250000 0.662510 0.010649 I\n0.250000 0.162510 0.489351 I\n0.750000 0.837490 0.510648 I\n0.250000 0.795431 0.283735 I\n0.750000 0.337490 0.989351 I\n0.250000 0.023656 0.892740 I\n0.750000 0.204569 0.716265 I\n",
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{
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"structure_string": "Y4 Cu4 Pb4 S12\n1.0\n3.930661 0.000000 0.000000\n0.000000 10.257310 0.000000\n0.000000 0.000000 12.987701\nY Cu Pb S\n4 4 4 12\ndirect\n0.750000 0.517486 0.759258 Y\n0.250000 0.482515 0.240742 Y\n0.750000 0.017485 0.740742 Y\n0.250000 0.982515 0.259258 Y\n0.750000 0.235694 0.219605 Cu\n0.250000 0.764306 0.780395 Cu\n0.750000 0.735694 0.280395 Cu\n0.250000 0.264306 0.719605 Cu\n0.750000 0.778075 0.999624 Pb\n0.250000 0.221925 0.000376 Pb\n0.750000 0.278075 0.500376 Pb\n0.250000 0.721925 0.499624 Pb\n0.750000 0.411880 0.106939 S\n0.750000 0.763505 0.673491 S\n0.250000 0.236495 0.326509 S\n0.750000 0.263505 0.826509 S\n0.250000 0.736495 0.173491 S\n0.750000 0.546638 0.382555 S\n0.250000 0.453362 0.617445 S\n0.750000 0.046638 0.117445 S\n0.250000 0.953362 0.882555 S\n0.750000 0.911880 0.393061 S\n0.250000 0.088120 0.606939 S\n0.250000 0.588120 0.893061 S\n",
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{
"id": "jvasp-34017",
"created_at": "2022-09-04T14:37:58.920607Z",
"updated_at": "2022-09-04T14:37:58.920634Z",
"structure_string": "Te4 Mo4 S4\n1.0\n1.510224 -3.013746 0.000066\n-0.000308 0.000091 14.049873\n-5.156954 -2.584220 -0.000163\nTe Mo S\n4 4 4\ndirect\n0.500001 0.110829 0.099323 Te\n-0.000001 0.889171 0.400682 Te\n0.500005 0.610842 0.900647 Te\n-0.000003 0.389160 0.599352 Te\n-0.000006 0.249488 0.267192 Mo\n0.500007 0.750513 0.232810 Mo\n0.499995 0.250507 0.767201 Mo\n0.000006 0.749492 0.732789 Mo\n0.000011 0.646962 0.399081 S\n0.499989 0.353034 0.100920 S\n-0.000007 0.146964 0.600903 S\n0.500008 0.853037 0.899100 S\n",
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{
"id": "jvasp-29361",
"created_at": "2022-09-04T14:37:59.007888Z",
"updated_at": "2022-09-04T14:37:59.007916Z",
"structure_string": "Sn4 S4 O16\n1.0\n5.462808 0.000000 0.000000\n0.000000 7.059715 0.000000\n0.000000 0.000000 8.582165\nSn S O\n4 4 16\ndirect\n0.750000 0.697446 0.282902 Sn\n0.250000 0.302555 0.717097 Sn\n0.250000 0.197446 0.217097 Sn\n0.750000 0.802555 0.782902 Sn\n0.750000 0.325860 0.929037 S\n0.250000 0.674141 0.070962 S\n0.250000 0.825860 0.570962 S\n0.750000 0.174141 0.429038 S\n0.526770 0.204610 0.909225 O\n0.026770 0.795391 0.090774 O\n0.526770 0.295390 0.409225 O\n0.026770 0.704610 0.590774 O\n0.473230 0.795391 0.090774 O\n0.973231 0.204610 0.909225 O\n0.750000 0.030768 0.301027 O\n0.750000 0.089489 0.584729 O\n0.250000 0.530768 0.198973 O\n0.750000 0.469232 0.801027 O\n0.973231 0.295390 0.409225 O\n0.250000 0.910511 0.415270 O\n0.250000 0.589489 0.915270 O\n0.750000 0.410511 0.084730 O\n0.250000 0.969233 0.698973 O\n0.473230 0.704610 0.590774 O\n",
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{
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"created_at": "2022-09-04T14:37:59.056138Z",
"updated_at": "2022-09-04T14:37:59.056161Z",
"structure_string": "U4 Si4 Rh4\n1.0\n3.884330 0.000000 0.000000\n-0.000000 7.100621 0.000000\n0.000000 0.000000 7.453750\nU Si Rh\n4 4 4\ndirect\n0.750000 0.635108 0.499265 U\n0.250000 0.364892 0.500735 U\n0.750000 0.864892 0.999265 U\n0.250000 0.135108 0.000735 U\n0.750000 0.127316 0.698725 Si\n0.250000 0.872684 0.301275 Si\n0.750000 0.372684 0.198725 Si\n0.250000 0.627316 0.801275 Si\n0.250000 0.567313 0.131275 Rh\n0.750000 0.432687 0.868725 Rh\n0.250000 0.932687 0.631275 Rh\n0.750000 0.067313 0.368725 Rh\n",
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{
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"updated_at": "2022-09-04T14:37:59.693371Z",
"structure_string": "H8 C4\n1.0\n6.938815 0.000000 0.000000\n0.000000 4.849542 -0.000000\n0.000000 -0.000000 2.556947\nH C\n8 4\ndirect\n0.200615 0.969168 0.250000 H\n0.799385 0.030832 0.750001 H\n0.299385 0.469168 0.750001 H\n0.700616 0.530832 0.250000 H\n0.019778 0.712837 0.250000 H\n0.980223 0.287162 0.750001 H\n0.480222 0.212837 0.750001 H\n0.519778 0.787162 0.250000 H\n0.042623 0.938810 0.250000 C\n0.957378 0.061190 0.750001 C\n0.457377 0.438810 0.750001 C\n0.542623 0.561190 0.250000 C\n",
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{
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"structure_string": "Mn8 O4 F12\n1.0\n4.885741 -0.000000 0.000000\n0.000000 6.150604 0.000000\n0.000000 0.000000 10.425498\nMn O F\n8 4 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.515757 0.250000 0.240479 Mn\n0.015757 0.749999 0.259522 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.984243 0.250000 0.740479 Mn\n0.484243 0.749999 0.759522 Mn\n0.345830 0.749999 0.577975 O\n0.845830 0.250000 0.922025 O\n0.154170 0.749999 0.077975 O\n0.654170 0.250000 0.422025 O\n0.229928 0.987936 0.838144 F\n0.254061 0.250000 0.090452 F\n0.770072 0.012063 0.161856 F\n0.770072 0.487937 0.161856 F\n0.270072 0.512063 0.338144 F\n0.270072 0.987936 0.338144 F\n0.754061 0.749999 0.409548 F\n0.245939 0.250000 0.590452 F\n0.729928 0.012063 0.661856 F\n0.729928 0.487937 0.661856 F\n0.229928 0.512063 0.838144 F\n0.745939 0.749999 0.909548 F\n",
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{
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"created_at": "2022-09-04T14:38:00.162507Z",
"updated_at": "2022-09-04T14:38:00.162527Z",
"structure_string": "K16 Sn4 Se16\n1.0\n8.364557 -0.000000 0.000000\n-0.000000 10.295218 0.000000\n0.000000 0.000000 14.366376\nK Sn Se\n16 4 16\ndirect\n0.000000 0.000000 0.000000 K\n0.341030 0.549404 0.224587 K\n0.841031 0.450596 0.275413 K\n0.658970 0.049404 0.775413 K\n0.158970 0.950596 0.724588 K\n0.658970 0.450596 0.775413 K\n0.158970 0.549404 0.724588 K\n0.341030 0.950596 0.224587 K\n0.841031 0.049404 0.275413 K\n0.508190 0.750000 0.919568 K\n0.008189 0.250000 0.580432 K\n0.491811 0.250000 0.080432 K\n0.991811 0.750000 0.419568 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.261123 0.250000 0.834193 Sn\n0.738877 0.750000 0.165808 Sn\n0.238877 0.250000 0.334193 Sn\n0.761123 0.750000 0.665808 Sn\n0.117280 0.250000 0.168400 Se\n0.617280 0.750000 0.331601 Se\n0.143985 0.047337 0.418680 Se\n0.643985 0.952663 0.081320 Se\n0.856015 0.547337 0.581320 Se\n0.356015 0.452663 0.918680 Se\n0.382720 0.250000 0.668400 Se\n0.856015 0.952663 0.581320 Se\n0.143985 0.452663 0.418680 Se\n0.643985 0.547337 0.081320 Se\n0.047268 0.750000 0.173375 Se\n0.452732 0.750000 0.673375 Se\n0.547268 0.250000 0.326625 Se\n0.952732 0.250000 0.826626 Se\n0.356015 0.047337 0.918680 Se\n0.882720 0.750000 0.831601 Se\n",
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{
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"created_at": "2022-09-04T14:38:00.196820Z",
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"structure_string": "Li4 V4 Si4 O16\n1.0\n4.808427 0.000000 0.000000\n-0.000000 5.504527 0.000000\n0.000000 0.000000 9.382677\nLi V Si O\n4 4 4 16\ndirect\n0.943167 0.750000 0.612877 Li\n0.556834 0.750000 0.112877 Li\n0.443167 0.250000 0.887123 Li\n0.056834 0.250000 0.387123 Li\n0.980239 0.250000 0.723955 V\n0.519762 0.250000 0.223955 V\n0.480238 0.750000 0.776046 V\n0.019762 0.750000 0.276046 V\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.302035 0.503971 0.337535 O\n0.190168 0.750000 0.073985 O\n0.309832 0.750000 0.573985 O\n0.197965 0.996030 0.837535 O\n0.197965 0.503971 0.837535 O\n0.226585 0.250000 0.065974 O\n0.773416 0.750000 0.934027 O\n0.697966 0.003971 0.662465 O\n0.802035 0.003971 0.162465 O\n0.690168 0.250000 0.426015 O\n0.809833 0.250000 0.926015 O\n0.697966 0.496030 0.662465 O\n0.302035 0.996030 0.337535 O\n0.726585 0.750000 0.434027 O\n0.802035 0.496030 0.162465 O\n0.273416 0.250000 0.565974 O\n",
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"volume": 248.34178556309067,
"volume_molar": 5.34124710446667,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.539178114285715,
"spacegroup": 62
}
]
}