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{
"id": "jvasp-119234",
"created_at": "2022-09-04T14:38:27.862440Z",
"updated_at": "2022-09-04T14:38:27.862457Z",
"structure_string": "Ca8 Cd4 N8\n1.0\n6.964192 -0.000000 -0.232897\n0.000000 7.480667 0.000000\n0.007284 0.000000 6.359194\nCa Cd N\n8 4 8\ndirect\n0.358608 0.359235 0.917008 Ca\n0.641391 0.859235 0.582991 Ca\n0.641391 0.640765 0.082991 Ca\n0.358608 0.140765 0.417008 Ca\n0.973909 0.139342 0.749078 Ca\n0.026090 0.639342 0.750920 Ca\n0.026090 0.860659 0.250921 Ca\n0.973909 0.360658 0.249079 Ca\n0.680075 0.088866 0.080830 Cd\n0.319925 0.588866 0.419170 Cd\n0.319924 0.911134 0.919169 Cd\n0.680074 0.411134 0.580829 Cd\n0.263333 0.866881 0.571623 N\n0.736666 0.366881 0.928376 N\n0.736666 0.133119 0.428376 N\n0.263333 0.633119 0.071623 N\n0.187322 0.362495 0.592912 N\n0.812677 0.862496 0.907086 N\n0.812677 0.637505 0.407087 N\n0.187322 0.137505 0.092913 N\n",
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{
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"structure_string": "Zr10 Al6 N2\n1.0\n8.232758 -0.000000 0.000000\n-4.116378 7.129778 0.000000\n-0.000000 -0.000000 5.644542\nZr Al N\n10 6 2\ndirect\n0.222927 0.000000 0.250000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 -0.000000 Zr\n0.333333 0.666667 -0.000000 Zr\n0.222927 0.222927 0.750000 Zr\n0.666667 0.333333 0.500000 Zr\n-0.000000 0.777073 0.750000 Zr\n-0.000000 0.222927 0.250000 Zr\n0.777073 0.000000 0.750000 Zr\n0.777073 0.777073 0.250000 Zr\n0.597642 0.000000 0.250000 Al\n0.402358 0.000000 0.750000 Al\n-0.000000 0.597642 0.250000 Al\n-0.000000 0.402358 0.750000 Al\n0.402358 0.402358 0.250000 Al\n0.597642 0.597642 0.750000 Al\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
"id": "jvasp-119003",
"created_at": "2022-09-04T14:38:32.326319Z",
"updated_at": "2022-09-04T14:38:32.326347Z",
"structure_string": "Li4 Nb3 Ni3 Te2 O16\n1.0\n6.075136 -0.078873 0.076096\n3.118806 5.214072 0.076096\n0.033874 0.018920 10.380062\nLi Nb Ni Te O\n4 3 3 2 16\ndirect\n0.665224 0.665223 0.901021 Li\n0.994103 0.994102 0.981743 Li\n0.994009 0.994008 0.501056 Li\n0.335393 0.335393 0.406413 Li\n0.843018 0.343983 0.219495 Nb\n0.343983 0.843017 0.219495 Nb\n0.181447 0.181447 0.731257 Nb\n0.657116 0.167750 0.715721 Ni\n0.167750 0.657116 0.715721 Ni\n0.828936 0.828935 0.210720 Ni\n0.670693 0.670692 0.518506 Te\n0.359965 0.359965 0.991649 Te\n0.144343 0.144343 0.100970 O\n0.685292 0.180040 0.088949 O\n0.324174 0.324174 0.602360 O\n0.013455 0.481729 0.835510 O\n0.481729 0.013456 0.835510 O\n0.834161 0.834160 0.603595 O\n0.482423 0.995506 0.323164 O\n0.507602 0.507602 0.321851 O\n0.331307 0.835798 0.603487 O\n0.002975 0.002975 0.800511 O\n0.994437 0.994436 0.314434 O\n0.661926 0.661925 0.101653 O\n0.484096 0.484096 0.847141 O\n0.835798 0.331307 0.603487 O\n0.995507 0.482422 0.323164 O\n0.180041 0.685291 0.088949 O\n",
"nsites": 28,
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"volume": 331.33637105515896,
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"formula_full": "Li4 Nb3 Ni3 Te2 O16",
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{
"id": "jvasp-99114",
"created_at": "2022-09-04T14:35:56.904584Z",
"updated_at": "2022-09-04T14:35:56.904613Z",
"structure_string": "Nd2 P2 H10 C2 O14\n1.0\n6.657046 0.059954 -0.498951\n-0.283739 6.622919 -2.408308\n0.108833 0.045357 7.490502\nNd P H C O\n2 2 10 2 14\ndirect\n0.868497 0.772483 0.059272 Nd\n0.131503 0.227517 0.940728 Nd\n0.330717 0.748318 0.981460 P\n0.669283 0.251682 0.018540 P\n0.439536 0.836529 0.562134 H\n0.714612 0.667856 0.622766 H\n0.532564 0.758543 0.362790 H\n0.560464 0.163471 0.437866 H\n0.285388 0.332144 0.377234 H\n0.835111 0.480453 0.658921 H\n0.605748 0.281331 0.201219 H\n0.164889 0.519547 0.341079 H\n0.467436 0.241456 0.637209 H\n0.394252 0.718669 0.798781 H\n0.934640 0.089548 0.498239 C\n0.065359 0.910452 0.501761 C\n0.817711 0.426366 0.034344 O\n0.824811 0.067982 0.349305 O\n0.518510 0.761408 0.112208 O\n0.559144 0.774153 0.498298 O\n0.481490 0.238592 0.887792 O\n0.199779 0.376002 0.284377 O\n0.946784 0.244280 0.646263 O\n0.182289 0.573634 0.965656 O\n0.203183 0.940244 0.042672 O\n0.175189 0.932018 0.650694 O\n0.796817 0.059756 0.957327 O\n0.053216 0.755720 0.353737 O\n0.800221 0.623998 0.715623 O\n0.440856 0.225847 0.501702 O\n",
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"formula_full": "Nd2 P2 H10 C2 O14",
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{
"id": "jvasp-98161",
"created_at": "2022-09-04T14:35:41.742684Z",
"updated_at": "2022-09-04T14:35:41.742711Z",
"structure_string": "V4 H16 N4 O12\n1.0\n4.809879 0.000000 -0.000000\n0.000000 11.827434 0.000000\n0.000000 0.000000 5.826388\nV H N O\n4 16 4 12\ndirect\n0.456667 0.326632 0.750000 V\n0.543333 0.673367 0.250000 V\n0.456667 0.173367 0.250000 V\n0.543333 0.826632 0.750000 V\n0.945205 0.362640 0.393049 H\n0.054796 0.637359 0.893049 H\n0.054796 0.862640 0.106952 H\n0.054796 0.637359 0.606952 H\n0.945205 0.362640 0.106952 H\n0.054796 0.862640 0.393049 H\n0.945205 0.137360 0.893049 H\n0.945205 0.137360 0.606952 H\n0.112362 0.468153 0.250000 H\n0.887638 0.968153 0.250000 H\n0.112362 0.031847 0.750000 H\n0.247725 0.540492 0.750000 H\n0.752275 0.459508 0.250000 H\n0.887638 0.531847 0.750000 H\n0.247725 0.959507 0.250000 H\n0.752275 0.040492 0.750000 H\n0.939628 0.413963 0.250000 N\n0.060372 0.586037 0.750000 N\n0.939628 0.086037 0.750000 N\n0.060372 0.913963 0.250000 N\n0.424256 0.750000 0.500000 O\n0.112075 0.329446 0.750000 O\n0.887925 0.670554 0.250000 O\n0.112075 0.170554 0.250000 O\n0.887925 0.829446 0.750000 O\n0.566848 0.461494 0.750000 O\n0.433152 0.538506 0.250000 O\n0.566848 0.038506 0.250000 O\n0.433152 0.961493 0.750000 O\n0.575744 0.250000 0.500000 O\n0.424256 0.750000 0.000000 O\n0.575744 0.250000 0.000000 O\n",
"nsites": 36,
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"formula_full": "V4 H16 N4 O12",
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"spacegroup": 57
},
{
"id": "jvasp-119009",
"created_at": "2022-09-04T14:38:49.901547Z",
"updated_at": "2022-09-04T14:38:49.901571Z",
"structure_string": "Sc10 Ga6\n1.0\n8.035126 0.017422 0.089340\n-4.031592 6.950526 0.089340\n-0.001704 -0.002965 5.927698\nSc Ga\n10 6\ndirect\n0.817524 0.182477 0.500000 Sc\n0.182478 0.817523 0.500000 Sc\n0.257665 0.496459 0.243036 Sc\n0.496460 0.257665 0.243036 Sc\n0.742336 0.503540 0.756964 Sc\n0.503542 0.742335 0.756964 Sc\n0.267281 0.267280 0.738189 Sc\n0.732720 0.732720 0.261811 Sc\n0.850854 0.149147 -0.000000 Sc\n0.149147 0.850854 -0.000000 Sc\n0.095596 0.095596 0.301307 Ga\n0.904405 0.904404 0.698693 Ga\n0.900333 0.498817 0.219414 Ga\n0.498817 0.900332 0.219414 Ga\n0.099668 0.501183 0.780586 Ga\n0.501184 0.099667 0.780586 Ga\n",
"nsites": 16,
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],
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"formula_full": "Sc10 Ga6",
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{
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"created_at": "2022-09-04T14:37:39.844744Z",
"updated_at": "2022-09-04T14:37:39.844767Z",
"structure_string": "Cr4 Cu2 Te8\n1.0\n6.727778 0.000000 3.884285\n2.242593 6.343010 3.884285\n0.000000 0.000000 7.768569\nCr Cu Te\n4 2 8\ndirect\n0.500000 0.500000 0.499999 Cr\n0.500000 0.500000 -0.000001 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.875000 0.875000 0.874999 Cu\n0.125000 0.125000 0.125000 Cu\n0.257156 0.257156 0.257156 Te\n0.742843 0.742844 0.271469 Te\n0.271469 0.742844 0.742843 Te\n0.742844 0.271469 0.742843 Te\n0.728531 0.257156 0.257156 Te\n0.257156 0.728531 0.257156 Te\n0.257156 0.257156 0.728530 Te\n0.742843 0.742844 0.742843 Te\n",
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{
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"updated_at": "2022-09-04T14:36:47.895682Z",
"structure_string": "As8 O12\n1.0\n6.727915 -0.000000 3.884364\n2.242639 6.343140 3.884364\n0.000000 0.000000 7.768728\nAs O\n8 12\ndirect\n0.768688 0.768688 0.768687 As\n0.806063 0.231312 0.231312 As\n0.231313 0.806062 0.231312 As\n0.193938 0.768688 0.768687 As\n0.768688 0.193938 0.768687 As\n0.768688 0.768688 0.193937 As\n0.231312 0.231312 0.231312 As\n0.231312 0.231312 0.806062 As\n0.054172 0.695828 0.695828 O\n0.695828 0.695828 0.054171 O\n0.945828 0.304172 0.304171 O\n0.054172 0.695828 0.054172 O\n0.695828 0.054172 0.695827 O\n0.945828 0.304172 0.945827 O\n0.945829 0.945828 0.304171 O\n0.304172 0.304172 0.945828 O\n0.304173 0.945828 0.304172 O\n0.695828 0.054172 0.054172 O\n0.304173 0.945828 0.945827 O\n0.054172 0.054172 0.695828 O\n",
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},
{
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"created_at": "2022-09-04T14:37:06.734077Z",
"updated_at": "2022-09-04T14:37:06.734102Z",
"structure_string": "Co2 Sb4 Br4 O6\n1.0\n5.255174 -0.022902 0.030896\n0.992398 8.015466 0.061895\n1.123839 0.250242 7.875437\nCo Sb Br O\n2 4 4 6\ndirect\n0.528607 0.286518 0.483170 Co\n0.471392 0.713482 0.516830 Co\n0.100580 0.033715 0.299423 Sb\n0.073935 0.481887 0.291736 Sb\n0.899419 0.966285 0.700577 Sb\n0.926065 0.518113 0.708264 Sb\n0.649150 0.788383 0.213056 Br\n0.350849 0.211617 0.786945 Br\n0.752465 0.305424 0.124004 Br\n0.247535 0.694577 0.875997 Br\n0.216653 0.914011 0.517692 O\n0.770059 0.752700 0.637586 O\n0.765295 0.465805 0.484864 O\n0.234705 0.534195 0.515137 O\n0.783346 0.085989 0.482308 O\n0.229941 0.247301 0.362414 O\n",
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"formula_full": "Co2 Sb4 Br4 O6",
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{
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"created_at": "2022-09-04T14:38:02.596555Z",
"updated_at": "2022-09-04T14:38:02.596574Z",
"structure_string": "Cd2 In4 S8\n1.0\n6.728180 0.000000 3.884517\n2.242726 6.343390 3.884517\n-0.000000 -0.000000 7.769034\nCd In S\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Cd\n0.875001 0.875000 0.875000 Cd\n0.500000 0.500000 0.000000 In\n0.500000 -0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.740597 0.740596 0.278212 S\n0.278212 0.740596 0.740596 S\n0.740597 0.740596 0.740596 S\n0.259404 0.721788 0.259404 S\n0.740597 0.278212 0.740596 S\n0.721788 0.259404 0.259404 S\n0.259404 0.259404 0.259404 S\n0.259404 0.259404 0.721788 S\n",
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{
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"created_at": "2022-09-04T14:38:05.092674Z",
"updated_at": "2022-09-04T14:38:05.092699Z",
"structure_string": "Ac6 Th2\n1.0\n3.888801 -6.735599 0.000000\n3.888801 6.735599 -0.000000\n0.000000 0.000000 6.329617\nAc Th\n6 2\ndirect\n0.659340 0.829671 0.250000 Ac\n0.170329 0.829671 0.250000 Ac\n0.170329 0.340659 0.250000 Ac\n0.340659 0.170329 0.750000 Ac\n0.829671 0.170329 0.750000 Ac\n0.829671 0.659340 0.750000 Ac\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
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{
"id": "jvasp-21233",
"created_at": "2022-09-04T14:37:07.567134Z",
"updated_at": "2022-09-04T14:37:07.567169Z",
"structure_string": "Sr8 Pt2 O12\n1.0\n6.921696 0.008807 -0.014179\n-0.014227 6.921688 -0.014179\n0.008778 0.008807 6.921706\nSr Pt O\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750001 0.750000 Sr\n0.617677 0.882324 0.250000 Sr\n0.250000 0.617678 0.882323 Sr\n0.882323 0.250001 0.617677 Sr\n0.382323 0.117678 0.750000 Sr\n0.750000 0.382323 0.117677 Sr\n0.117677 0.750000 0.382323 Sr\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 0.500000 Pt\n0.072908 0.286851 0.941863 O\n0.786851 0.572909 0.441862 O\n0.558138 0.213149 0.427092 O\n0.427092 0.558138 0.213149 O\n0.213149 0.427092 0.558138 O\n0.713150 0.058138 0.927092 O\n0.927092 0.713150 0.058138 O\n0.058137 0.927092 0.713149 O\n0.441862 0.786852 0.572908 O\n0.572908 0.441863 0.786851 O\n0.941863 0.072909 0.286851 O\n0.286851 0.941863 0.072908 O\n",
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"formula_reduced": "Sr4PtO6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.4028452399999998,
"spacegroup": 167
}
]
}